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

• ChemBase编号: 309064
• 分子式: C7H8N2O3
• 平均质量: 168.15002
• 单一同位素质量: 168.05349213
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)O
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-4-8-3-5(2-6(10)11)7(12)9-4/h3H,2H2,1H3,(H,10,11)(H,8,9,12)
• InChIKey: GTHYWOWXFDJYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC传统名: (2-methyl-4-oxo-3H-pyrimidin-5-yl)acetic acid
• 别名: (2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetic acid

登记号

• CAS号: 5267-04-9
• MDL号: MFCD13370824

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4654973
• LogD (pH = 7.4): -4.133311
• Log P: -0.98920655
• 摩尔折射率: 39.9732 cm^3
• 极化性: 15.228928 Å^3
• 极化表面积: 78.76 Å^2