6-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 605298
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12c(nc(nc1N(Cc1n3c(nc1)cccc3)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C20H23N7/c1-25(13-15-11-21-17-9-5-6-10-27(15)17)19-16-12-22-26(2)20(16)24-18(23-19)14-7-3-4-8-14/h5-6,9-12,14H,3-4,7-8,13H2,1-2H3
• InChIKey: PERMVPXXCNVZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-(imidazo[1,2-a]pyridin-3-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): 2.5710406
• LogD (pH = 7.4): 3.2738853
• Log P: 3.3008597
• 摩尔折射率: 118.2422 cm^3
• 极化性: 39.72096 Å^3
• 极化表面积: 64.14 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: 2.36
• LOG S: -6.72
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 4