1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 608202
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12c(nc(nc1N1CCC(CC1)(c1cnccc1)O)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)(O)c1cccnc1)C1CCCC1
• InChI: InChI=1S/C21H26N6O/c1-26-19-17(14-23-26)20(25-18(24-19)15-5-2-3-6-15)27-11-8-21(28,9-12-27)16-7-4-10-22-13-16/h4,7,10,13-15,28H,2-3,5-6,8-9,11-12H2,1H3
• InChIKey: FTHIEQMIJMIHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2508144
• LogD (pH = 7.4): 2.3680687
• Log P: 2.3696833
• 摩尔折射率: 119.9433 cm^3
• 极化性: 41.27902 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -4.99
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3