2-[(5-hydroxy-4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide

• ChemBase编号: 312129
• 分子式: C8H11N3O2S
• 平均质量: 213.25684
• 单一同位素质量: 213.05719761
• SMILES: c1(nc(c(c(n1)C)O)C)SCC(=O)N
• Canonical SMILES: NC(=O)CSc1nc(C)c(c(n1)C)O
• InChI: InChI=1S/C8H11N3O2S/c1-4-7(13)5(2)11-8(10-4)14-3-6(9)12/h13H,3H2,1-2H3,(H2,9,12)
• InChIKey: HJXQNILWCLLKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
• 别名: 2-[(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)thio]acetamide

登记号

• CAS号: 890641-01-7
• MDL号: MFCD06651802

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3311108
• LogD (pH = 7.4): -0.33350396
• Log P: -0.32437956
• 摩尔折射率: 54.6455 cm^3
• 极化性: 20.708475 Å^3
• 极化表面积: 89.1 Å^2