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

• ChemBase编号: 646550
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c12c(nc(nc1N(CC1CN(CC1)CCOC)C)C1CCCC1)n(nc2)C
• Canonical SMILES: COCCN1CCC(C1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C20H32N6O/c1-24(13-15-8-9-26(14-15)10-11-27-3)19-17-12-21-25(2)20(17)23-18(22-19)16-6-4-5-7-16/h12,15-16H,4-11,13-14H2,1-3H3
• InChIKey: VTKZGMQPEMPYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N,1-dimethyl-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): -0.6611014
• LogD (pH = 7.4): 1.0040361
• Log P: 2.6995623
• 摩尔折射率: 120.4865 cm^3
• 极化性: 41.5539 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.86
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7