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

• ChemBase编号: 627032
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c12c(c(nc(n1)C)NC(C(=O)NC)CC)cnn2C
• Canonical SMILES: CCC(C(=O)NC)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C12H18N6O/c1-5-9(12(19)13-3)17-10-8-6-14-18(4)11(8)16-7(2)15-10/h6,9H,5H2,1-4H3,(H,13,19)(H,15,16,17)
• InChIKey: SBGMQCYLZOTTSR-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)-N-methylbutanamide
• IUPAC传统名: 2-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-methylbutanamide
• 别名: 2-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.508198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3393896
• LogD (pH = 7.4): 0.5124691
• Log P: 0.5151936
• 摩尔折射率: 84.8591 cm^3
• 极化性: 27.291708 Å^3
• 极化表面积: 84.73 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: -0.38
• LOG S: -2.1
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4