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

• ChemBase编号: 405181
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(CC1)(CO)CCC
• Canonical SMILES: CCCC1(CO)CCN(CC1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C16H25N5O/c1-4-5-16(10-22)6-8-21(9-7-16)15-13-12(2)19-20(3)14(13)17-11-18-15/h11,22H,4-10H2,1-3H3
• InChIKey: HZETVHXLGAZUKI-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-propylpiperidin-4-yl)methanol
• IUPAC传统名: (1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-propylpiperidin-4-yl)methanol
• 别名: [1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-propyl-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9680297
• LogD (pH = 7.4): 1.7158929
• Log P: 1.7436055
• 摩尔折射率: 99.382 cm^3
• 极化性: 33.31767 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: 1.7
• LOG S: -2.87
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4