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

• ChemBase编号: 675160
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c12c(c(nc(n1)C)NCC(CO)(C)C)cnn2C
• Canonical SMILES: OCC(CNc1nc(C)nc2c1cnn2C)(C)C
• InChI: InChI=1S/C12H19N5O/c1-8-15-10(13-6-12(2,3)7-18)9-5-14-17(4)11(9)16-8/h5,18H,6-7H2,1-4H3,(H,13,15,16)
• InChIKey: IABRKWQGWJVMPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7103473
• LogD (pH = 7.4): 0.9235136
• Log P: 0.9270437
• 摩尔折射率: 82.9547 cm^3
• 极化性: 26.68781 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: -0.02
• LOG S: -2.31
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4