2-[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]butanoic acid

• ChemBase编号: 311805
• 分子式: C9H12N2O3S
• 平均质量: 228.26818
• 单一同位素质量: 228.05686325
• SMILES: n1c([nH]c(cc1=O)C)SC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Sc1nc(=O)cc([nH]1)C
• InChI: InChI=1S/C9H12N2O3S/c1-3-6(8(13)14)15-9-10-5(2)4-7(12)11-9/h4,6H,3H2,1-2H3,(H,13,14)(H,10,11,12)
• InChIKey: AQZIIFZIPSTRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]butanoic acid
• IUPAC传统名: 2-[(4-methyl-6-oxo-3H-pyrimidin-2-yl)sulfanyl]butanoic acid
• 别名: 2-[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)thio]butanoic acid

登记号

• CAS号: 433253-10-2
• MDL号: MFCD06441871

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55968136
• LogD (pH = 7.4): -2.2219536
• Log P: 0.98384213
• 摩尔折射率: 58.1382 cm^3
• 极化性: 21.960453 Å^3
• 极化表面积: 78.76 Å^2