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

• ChemBase编号: 693958
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12c(nc(nc1N(CCc1c[nH]nc1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C17H23N7/c1-23(8-7-12-9-18-19-10-12)16-14-11-20-24(2)17(14)22-15(21-16)13-5-3-4-6-13/h9-11,13H,3-8H2,1-2H3,(H,18,19)
• InChIKey: OFRBQHZHQAXMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.512662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0381265
• LogD (pH = 7.4): 3.0383794
• Log P: 3.0383828
• 摩尔折射率: 106.9287 cm^3
• 极化性: 35.34067 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 1.53
• LOG S: -2.88
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5