6-cyclopentyl-N,1-dimethyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 535269
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c12c(nc(nc1N(CC1CN(CC1)C(C)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CC(N1CCC(C1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C)C
• InChI: InChI=1S/C20H32N6/c1-14(2)26-10-9-15(13-26)12-24(3)19-17-11-21-25(4)20(17)23-18(22-19)16-7-5-6-8-16/h11,14-16H,5-10,12-13H2,1-4H3
• InChIKey: WMOXUDJIGVXPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[(1-isopropyl-3-pyrrolidinyl)methyl]-N,1-dimethyl-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): -0.0054774713
• LogD (pH = 7.4): 1.2775629
• Log P: 3.5789068
• 摩尔折射率: 118.6104 cm^3
• 极化性: 40.86492 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.91
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5