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

• ChemBase编号: 751977
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c12c(nc(nc1N(CC(=O)NC)C)C)n(nc2)C
• Canonical SMILES: CNC(=O)CN(c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C11H16N6O/c1-7-14-10(16(3)6-9(18)12-2)8-5-13-17(4)11(8)15-7/h5H,6H2,1-4H3,(H,12,18)
• InChIKey: FVZLACJDKBYHIM-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}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.244598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0047672326
• LogD (pH = 7.4): 0.14122896
• Log P: 0.14328024
• 摩尔折射率: 80.076 cm^3
• 极化性: 25.45739 Å^3
• 极化表面积: 75.94 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: -1.73
• LOG S: -0.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3