2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase编号: 309029
• 分子式: C9H12N2O3
• 平均质量: 196.20318
• 单一同位素质量: 196.08479225
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)O
• Canonical SMILES: Cc1nc(CC)[nH]c(=O)c1CC(=O)O
• InChI: InChI=1S/C9H12N2O3/c1-3-7-10-5(2)6(4-8(12)13)9(14)11-7/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: IMXOQVFJYPJQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC传统名: (2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
• 别名: (2-ethyl-4-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetic acid

登记号

• CAS号: 1211364-12-3
• MDL号: MFCD13188615

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3564794
• LogD (pH = 7.4): -3.0900166
• Log P: -0.08659801
• 摩尔折射率: 50.4192 cm^3
• 极化性: 18.866688 Å^3
• 极化表面积: 78.76 Å^2