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

• ChemBase编号: 453359
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12c(nc(nc1N(Cc1c(cncc1)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)Cc1ccncc1C
• InChI: InChI=1S/C19H24N6/c1-13-10-20-9-8-15(13)12-24(2)18-16-11-21-25(3)19(16)23-17(22-18)14-6-4-5-7-14/h8-11,14H,4-7,12H2,1-3H3
• InChIKey: HTNKNHRHYRYOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[(3-methylpyridin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]-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): 3.3820326
• LogD (pH = 7.4): 3.7167401
• Log P: 3.722983
• 摩尔折射率: 111.3706 cm^3
• 极化性: 37.630173 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: 2.19
• LOG S: -2.22
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4