N-methyl-N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 823209
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(CCSc1ccccc1)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1ccncc1)CCSc1ccccc1
• InChI: InChI=1S/C20H21N5S/c1-25(11-12-26-16-5-3-2-4-6-16)20-17-13-22-14-18(17)23-19(24-20)15-7-9-21-10-8-15/h2-10,22H,11-14H2,1H3
• InChIKey: VBQNOWKQNVAYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N-[2-(phenylthio)ethyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4963402
• LogD (pH = 7.4): 3.182568
• Log P: 3.625442
• 摩尔折射率: 119.0501 cm^3
• 极化性: 41.715244 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.75
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6