2-[(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid

• ChemBase编号: 18572
• 分子式: C10H14N2O3S
• 平均质量: 242.29476
• 单一同位素质量: 242.07251332
• SMILES: c1([nH]c(=O)c(c(n1)C)C)SC(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(Sc1nc(C)c(c(=O)[nH]1)C)(C)C
• InChI: InChI=1S/C10H14N2O3S/c1-5-6(2)11-9(12-7(5)13)16-10(3,4)8(14)15/h1-4H3,(H,14,15)(H,11,12,13)
• InChIKey: SNXOBCGUUZXXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid
• IUPAC传统名: 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid
• 别名: 2-(4,5-Dimethyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-2-methyl-propionic acid

登记号

• MDL号: MFCD08146642
• PubChem SID: 160981879
• PubChem CID: 26188870

理论计算性质

• Acid pKa: 4.0092616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13003412
• LogD (pH = 7.4): -1.5232053
• Log P: 1.6306394
• 摩尔折射率: 62.8846 cm^3
• 极化性: 23.786947 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false