6-cyclopentyl-N,1-dimethyl-N-[3-(pyrrolidin-1-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 414335
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c12c(nc(nc1N(CCC(N1CCCC1)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CC(N1CCCC1)CCN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C20H32N6/c1-15(26-11-6-7-12-26)10-13-24(2)19-17-14-21-25(3)20(17)23-18(22-19)16-8-4-5-9-16/h14-16H,4-13H2,1-3H3
• InChIKey: MVSHTUBLSFMCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[3-(pyrrolidin-1-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[3-(pyrrolidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[3-(1-pyrrolidinyl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.048185978
• LogD (pH = 7.4): 1.2769475
• Log P: 3.590593
• 摩尔折射率: 118.718 cm^3
• 极化性: 40.864925 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.56
• LOG S: -2.98
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6