1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 428337
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCC(CC1)(O)CN1CCCC1)C
• InChI: InChI=1S/C17H26N6O/c1-13-14-15(21(2)20-13)18-12-19-16(14)23-9-5-17(24,6-10-23)11-22-7-3-4-8-22/h12,24H,3-11H2,1-2H3
• InChIKey: KEOORFFNBGOGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.3288145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7537932
• LogD (pH = 7.4): -2.1387465
• Log P: 0.3640773
• 摩尔折射率: 106.4136 cm^3
• 极化性: 35.96003 Å^3
• 极化表面积: 70.31 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: 0.86
• LOG S: -2.15
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3