C21H21N3O6 thymidine, α- [(1-naphthalenylmethyl) amino]- α -oxo- (ACI)

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Detalye ng produkto

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Detalye ng sangkap

Numero ng rehistro ng CAS

1262015-90-6

Mga pangunahing katangian ng pisikal	Halaga	Kundisyon
Molekular na timbang	411.41	-
Density (hinulaang)	1.460 ± 0.06 g/cm3	Temp: 20 ° C; Pindutin: 760 Torr
pka (hinulaang)	8.23 ± 0.10	Karamihan sa acidic temp: 25 ° C.

Iba pang mga pangalan at pagkakakilanlan

Canonical smiles

O = C1NC (= O) N (C = C1C (= O) NCC2 = CC = CC = 3C = CC = CC32) C4OC (CO) C (O) C4

Ngumiti si Isomeric

O = C1N (C = C (C (NCC = 2C3 = C (C = CC2) C = CC = C3) = O) C (= O) N1) [C @@ H] 4O [C@H] (CO) [C @@ H] (O) C4

Inchi

Inchi = 1S/C21H21N3O6/C25-11-17-16 (26) 8-18 (30-17) 24-10-15 (20 (28) 23-21 (24) 29) 19 (27) 22-9-13-6-3-5-12-4-1-2-7-14 (12) 13/H1- 7,10,16-18,25-26H, 8-9,11H2, (H, 22,27) (H, 23,28,29)/T16-, 17+, 18+/M0/S1

Inchi key

Uudhoszawihgtb-rccfbdprsa-n

3 iba pang mga pangalan para sa sangkap na ito

α -[(1 -naphthalenylmethyl) amino] -α -oxothymidine (ACI); (Napdu); 87: PN: WO2020081510 SEQID: 87 na inaangkin na pagkakasunud -sunod

Magagamit ang mga pag -aari
Biological
Kemikal
Density
Lipinski
May kaugnayan sa istraktura

Biological

Ari -arian	Halaga	Kundisyon	Pinagmulan
Bioconcentration factor	3.23	pH 1; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	3.23	Ph 2; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	3.23	Ph 3; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	3.23	Ph 4; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	3.23	Ph 5; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	3.19	Ph 6; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	2.85	Ph 7; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.40	Ph 8; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.0	Ph 9; Temp: 25 ° C.	(1) ACD
Bioconcentration factor	1.0	Ph 10; Temp: 25 ° C.	(1) ACD

Kemikal

Pinagmulan ng Halaga ng Kondisyon ng Pag -aari

KOC 80.5 pH 1; Temp: 25 ° C (1) ACD

KOC 80.5 pH 2; Temp: 25 ° C (1) ACD

KOC 80.5 pH 3; Temp: 25 ° C (1) ACD

KOC 80.5 pH 4; Temp: 25 ° C (1) ACD

KOC 80.4 PH 5; Temp: 25 ° C (1) ACD

KOC 79.5 pH 6; Temp: 25 ° C (1) ACD

KOC 71.1 pH 7; Temp: 25 ° C (1) ACD

KOC 34.9 PH 8; Temp: 25 ° C (1) ACD

KOC 6.35 pH 9; Temp: 25 ° C (1) ACD

KOC 1.39 pH 10; Temp: 25 ° C (1) ACD

logd 0.97 pH 1; Temp: 25 ° C (1) ACD

logd 0.97 pH 2; Temp: 25 ° C (1) ACD

Ari -arian	Halaga	Kundisyon	Pinagmulan
logd	0.97	Ph 3; Temp: 25 ° C.	(1) ACD
logd	0.97	Ph 4; Temp: 25 ° C.	(1) ACD
logd	0.97	Ph 5; Temp: 25 ° C.	(1) ACD
logd	0.97	Ph 6; Temp: 25 ° C.	(1) ACD
logd	0.92	Ph 7; Temp: 25 ° C.	(1) ACD
logd	0.61	Ph 8; Temp: 25 ° C.	(1) ACD
logd	-0.13	Ph 9; Temp: 25 ° C.	(1) ACD
logd	-0.79	Ph 10; Temp: 25 ° C.	(1) ACD
Logp	0.973 ± 0.586	Temp: 25 ° C.	(1) ACD
Mass intrinsic solubility	5.3 x 10-3 g/l	Temp: 25 ° C.	(1) ACD
Solubility ng Mass	5.3 x 10-3 g/l	pH 1; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	5.3 x 10-3 g/l	Ph 2; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	5.3 x 10-3 g/l	Ph 3; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	5.3 x 10-3 g/l	Ph 4; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	5.3 x 10-3 g/l	Ph 5; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	5.3 x 10-3 g/l	Ph 6; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	5.8 x 10-3 g/l	Ph 7; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.012 g/l	Ph 8; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.066 g/l	Ph 9; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	0.30 g/l	Ph 10; Temp: 25 ° C.	(1) ACD
Solubility ng Mass	5.3 x 10-3 g/l	Hindi nabubuong tubig pH 6.37; Temp: 25 ° C.	(1) ACD
Molar intrinsic solubility	1.3 x 10-5 mol/l	Temp: 25 ° C.	(1) ACD
Molar solubility	1.3 x 10-5 mol/l	pH 1; Temp: 25 ° C.	(1) ACD
Molar solubility	1.3 x 10-5 mol/l	Ph 2; Temp: 25 ° C.	(1) ACD
Molar solubility	1.3 x 10-5 mol/l	Ph 3; Temp: 25 ° C.	(1) ACD
Molar solubility	1.3 x 10-5 mol/l	Ph 4; Temp: 25 ° C.	(1) ACD
Molar solubility	1.3 x 10-5 mol/l	Ph 5; Temp: 25 ° C.	(1) ACD
Molar solubility	1.3 x 10-5 mol/l	Ph 6; Temp: 25 ° C.	(1) ACD
Molar solubility	1.4 x 10-5 mol/l	Ph 7; Temp: 25 ° C.	(1) ACD
Molar solubility	2.9 x 10-5 mol/l	Ph 8; Temp: 25 ° C.	(1) ACD
Molar solubility	1.6 x 10-4 mol/l	Ph 9; Temp: 25 ° C.	(1) ACD
Molar solubility	7.4 x 10-4 mol/l	Ph 10; Temp: 25 ° C.	(1) ACD

Ari -arian	Halaga	Kundisyon	Pinagmulan
Molar solubility	1.3 x 10-5 mol/l	Hindi nabubuong tubig pH 6.37; Temp: 25 ° C.	(1) ACD
Molekular na timbang	411.41
PKA	8.23 ± 0.10	Karamihan sa acidic temp: 25 ° C.	(1) ACD
PKA	-1.90 ± 0.20	Karamihan sa mga pangunahing temp: 25 ° C.	(1) ACD

Density

Ari -arian	Halaga	Kundisyon	Pinagmulan
Density	1.460 ± 0.06 g/cm3	Temp: 20 ° C; Pindutin: 760 Torr	(1) ACD
Dami ng molar	281.6 ± 3.0 cm3/mol	Temp: 20 ° C; Pindutin: 760 Torr	(1) ACD

Lipinski

Ari -arian	Halaga	Kundisyon	Pinagmulan
Malayang rotatable bond	7		(1) ACD
H Mga Tanggap	9		(1) ACD
H donor	4		(1) ACD
H Donor/Acceptor Sum	13		(1) ACD
Logp	0.973 ± 0.586	Temp: 25 ° C.	(1) ACD
Molekular na timbang	411.41