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

• ChemBase编号: 670177
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(nc(nc1N(Cc1cnccc1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N6/c1-23(12-13-6-5-9-19-10-13)17-15-11-20-24(2)18(15)22-16(21-17)14-7-3-4-8-14/h5-6,9-11,14H,3-4,7-8,12H2,1-2H3
• InChIKey: GQHDKEFOIUPPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-(pyridin-3-ylmethyl)-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): 3.0878012
• LogD (pH = 7.4): 3.221312
• Log P: 3.223176
• 摩尔折射率: 106.3294 cm^3
• 极化性: 35.864777 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: 1.73
• LOG S: -3.21
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4