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

• ChemBase编号: 324649
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12c(nc(nc1N(CCN1C(C)CCCC1)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CC1CCCCN1CCN(c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C20H27N7/c1-15-6-4-5-11-27(15)13-12-25(2)19-17-14-22-26(3)20(17)24-18(23-19)16-7-9-21-10-8-16/h7-10,14-15H,4-6,11-13H2,1-3H3
• InChIKey: IMLYUWFQUSQXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[2-(2-methyl-1-piperidinyl)ethyl]-6-(4-pyridinyl)-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): -0.4388309
• LogD (pH = 7.4): 1.0554259
• Log P: 2.9916737
• 摩尔折射率: 130.4822 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: 2.26
• LOG S: -2.79
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5