2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-methylpropan-1-ol

• ChemBase编号: 758334
• 分子式: C11H17N5O
• 平均质量: 235.28558
• 单一同位素质量: 235.14331019
• SMILES: c12c(c(nc(n1)C)NC(CO)(C)C)cnn2C
• Canonical SMILES: OCC(Nc1nc(C)nc2c1cnn2C)(C)C
• InChI: InChI=1S/C11H17N5O/c1-7-13-9(15-11(2,3)6-17)8-5-12-16(4)10(8)14-7/h5,17H,6H2,1-4H3,(H,13,14,15)
• InChIKey: WDTPTTYJVADXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-methylpropan-1-ol
• IUPAC传统名: 2-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-methylpropan-1-ol
• 别名: 2-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.776809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21438065
• LogD (pH = 7.4): 0.40015173
• Log P: 0.40312535
• 摩尔折射率: 78.387 cm^3
• 极化性: 24.85066 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 0.23
• LOG S: -2.42
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3