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

• ChemBase编号: 596663
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c12c(nc(nc1N(CCC(=O)NC)C)C)n(nc2)C
• Canonical SMILES: CNC(=O)CCN(c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C12H18N6O/c1-8-15-11(17(3)6-5-10(19)13-2)9-7-14-18(4)12(9)16-8/h7H,5-6H2,1-4H3,(H,13,19)
• InChIKey: BHPRUYGYHUTCHG-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}(methyl)amino)-N-methylpropanamide
• IUPAC传统名: 3-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)-N-methylpropanamide
• 别名: N~3~-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.562023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17079067
• LogD (pH = 7.4): 0.33156902
• Log P: 0.33406058
• 摩尔折射率: 84.7754 cm^3
• 极化性: 27.291618 Å^3
• 极化表面积: 75.94 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: 1
• Log P: -1.43
• LOG S: -1.2
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4