2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-methylbutan-1-ol

• ChemBase编号: 512464
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c12c(NC(C(C)C)CO)ncnc1n(nc2C)C
• Canonical SMILES: OCC(C(C)C)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C12H19N5O/c1-7(2)9(5-18)15-11-10-8(3)16-17(4)12(10)14-6-13-11/h6-7,9,18H,5H2,1-4H3,(H,13,14,15)
• InChIKey: HRXSMUGZOSIOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-methylbutan-1-ol
• IUPAC传统名: 2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-methylbutan-1-ol
• 别名: 2-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 15.087605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1662086
• LogD (pH = 7.4): 0.6430864
• Log P: 0.6765095
• 摩尔折射率: 82.7115 cm^3
• 极化性: 26.68663 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 1.16
• LOG S: -2.01
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4