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

• ChemBase编号: 606988
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)c1ncnc2c1c(C)nn2C)O
• InChI: InChI=1S/C15H23N5O/c1-4-12(21)11-5-7-20(8-6-11)15-13-10(2)18-19(3)14(13)16-9-17-15/h9,11-12,21H,4-8H2,1-3H3
• InChIKey: FMEAZALLSPEURD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6398906
• LogD (pH = 7.4): 1.3878444
• Log P: 1.4155648
• 摩尔折射率: 94.7247 cm^3
• 极化性: 31.47808 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.6
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3