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

• ChemBase编号: 618773
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c12c(c(nc(n1)c1ccncc1)N(CCN1CCCCCC1)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)CCN1CCCCCC1
• InChI: InChI=1S/C21H29N7/c1-16-18-20(26(2)14-15-28-12-6-4-5-7-13-28)23-19(17-8-10-22-11-9-17)24-21(18)27(3)25-16/h8-11H,4-7,12-15H2,1-3H3
• InChIKey: CJAPDPUPDVUBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N,1,3-trimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N,1,3-trimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1-azepanyl)ethyl]-N,1,3-trimethyl-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): -0.29748023
• LogD (pH = 7.4): 1.0707067
• Log P: 3.2021463
• 摩尔折射率: 135.2559 cm^3
• 极化性: 43.613758 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: 2.79
• LOG S: -3.34
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5