2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamido]-N,N-dimethylpropanamide

• ChemBase编号: 522998
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NC(C(=O)N(C)C)C)C)O
• Canonical SMILES: O=C(NC(C(=O)N(C)C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C14H22N4O3/c1-8-11(9(2)17-14(21)16-8)6-7-12(19)15-10(3)13(20)18(4)5/h10H,6-7H2,1-5H3,(H,15,19)(H,16,17,21)
• InChIKey: WSWHKQMCQULSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamido]-N,N-dimethylpropanamide
• IUPAC传统名: 2-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamido]-N,N-dimethylpropanamide
• 别名: N~2~-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-N~1~,N~1~-dimethylalaninamide

理论计算性质

Provided by Chembridge

• Log P: -2.07
• LOG S: -0.89
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 78.6538 cm^3
• 极化性: 29.886042 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.340162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1261029
• LogD (pH = 7.4): -0.12610058
• Log P: -0.12609603