6-cyclopentyl-N,1-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 674613
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12c(nc(nc1N(CCn1nccc1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)CCn1cccn1
• InChI: InChI=1S/C17H23N7/c1-22(10-11-24-9-5-8-18-24)16-14-12-19-23(2)17(14)21-15(20-16)13-6-3-4-7-13/h5,8-9,12-13H,3-4,6-7,10-11H2,1-2H3
• InChIKey: LRLLFMXYWRVSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[2-(pyrazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-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): 2.8683348
• LogD (pH = 7.4): 2.8685539
• Log P: 2.8685565
• 摩尔折射率: 116.8661 cm^3
• 极化性: 35.33861 Å^3
• 极化表面积: 64.66 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: 1.29
• LOG S: -2.67
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5