3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-N-phenylpropanamide

• ChemBase编号: 670048
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(c(c(nc1N)C)C)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C15H19N5O/c1-10-11(2)18-15(16)20-14(10)17-9-8-13(21)19-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,21)(H3,16,17,18,20)
• InChIKey: OFOQCCZVIJUASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-N-phenylpropanamide
• IUPAC传统名: 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-N-phenylpropanamide
• 别名: N~3~-(2-amino-5,6-dimethylpyrimidin-4-yl)-N~1~-phenyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.142727
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.0512915
• LogD (pH = 7.4): 1.1546043
• Log P: 1.7609206
• 摩尔折射率: 86.57 cm^3
• 极化性: 30.661367 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.44
• LOG S: -2.44
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5