1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 785501
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12c(nc(nc1N1CCC(CC1)(Cn1cncc1)O)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)(O)Cn2cncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7O/c1-12-19-14-13(9-18-21(14)2)15(20-12)23-6-3-16(24,4-7-23)10-22-8-5-17-11-22/h5,8-9,11,24H,3-4,6-7,10H2,1-2H3
• InChIKey: ZEEAOSBWRHHRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6337269
• LogD (pH = 7.4): 0.091310725
• Log P: 0.1664589
• 摩尔折射率: 102.8269 cm^3
• 极化性: 34.14381 Å^3
• 极化表面积: 84.89 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: -1.31
• LOG S: -1.78
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 3