N-[2-(azepan-1-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 317676
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12c(nc(nc1N(CCN1CCCCCC1)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)CCN1CCCCCC1
• InChI: InChI=1S/C20H27N7/c1-25(13-14-27-11-5-3-4-6-12-27)19-17-15-22-26(2)20(17)24-18(23-19)16-7-9-21-10-8-16/h7-10,15H,3-6,11-14H2,1-2H3
• InChIKey: VAPIFJYXKQGHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2-azepan-1-ylethyl)-N,1-dimethyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4972155
• LogD (pH = 7.4): 0.86826307
• Log P: 3.0014186
• 摩尔折射率: 130.6644 cm^3
• 极化性: 41.850845 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.45
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5