(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-methylpropyl)piperidin-3-yl)methanol

• ChemBase编号: 358928
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1c(C)nn2C)CC(C)C
• InChI: InChI=1S/C17H27N5O/c1-12(2)8-17(10-23)6-5-7-22(9-17)16-14-13(3)20-21(4)15(14)18-11-19-16/h11-12,23H,5-10H2,1-4H3
• InChIKey: ZEAHJPXQWHUEPB-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}-3-(2-methylpropyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-methylpropyl)piperidin-3-yl)methanol
• 别名: [1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-isobutyl-3-piperidinyl]methanol

理论计算性质

Provided by Chembridge

• LOG S: -3.24
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.02

JChem

• 摩尔折射率: 103.7766 cm^3
• 极化性: 35.157944 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.070067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4139268
• LogD (pH = 7.4): 2.1590512
• Log P: 2.186532