6-cyclopentyl-N-(isoquinolin-5-ylmethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 568976
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c12c(nc(nc1N(Cc1c3c(cncc3)ccc1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H24N6/c1-27(14-17-9-5-8-16-12-23-11-10-18(16)17)21-19-13-24-28(2)22(19)26-20(25-21)15-6-3-4-7-15/h5,8-13,15H,3-4,6-7,14H2,1-2H3
• InChIKey: KMMOCODXPUIQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-(isoquinolin-5-ylmethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-(isoquinolin-5-ylmethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-(isoquinolin-5-ylmethyl)-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): 4.050904
• LogD (pH = 7.4): 4.221566
• Log P: 4.2240458
• 摩尔折射率: 122.7796 cm^3
• 极化性: 43.406548 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -7.12
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4