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

• ChemBase编号: 672349
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C16H25N5O/c1-4-6-16(10-22)7-5-8-21(9-16)15-13-12(2)19-20(3)14(13)17-11-18-15/h11,22H,4-10H2,1-3H3
• InChIKey: PLCCFOOIXHHGFL-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-propylpiperidin-3-yl)methanol
• IUPAC传统名: (1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-propylpiperidin-3-yl)methanol
• 别名: [1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-propylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1269069
• LogD (pH = 7.4): 1.8720322
• Log P: 1.899513
• 摩尔折射率: 99.228 cm^3
• 极化性: 33.31766 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.16
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4