4-phenyl-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 611670
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(c(nc(n2)C)N2CCC(CC2)(c2ccccc2)O)c(nn1C)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)(O)c2ccccc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C19H23N5O/c1-13-16-17(23(3)22-13)20-14(2)21-18(16)24-11-9-19(25,10-12-24)15-7-5-4-6-8-15/h4-8,25H,9-12H2,1-3H3
• InChIKey: JQHJTDKAQCQUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-phenyl-1-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-phenyl-1-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.140352
• LogD (pH = 7.4): 2.2469578
• Log P: 2.2485027
• 摩尔折射率: 110.0905 cm^3
• 极化性: 37.301125 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.65
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2