1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 311656
• 分子式: C13H12N2O4S
• 平均质量: 292.31038
• 单一同位素质量: 292.05177787
• SMILES: n1c(nc(cc1O)C)SCC(=O)c1cc(c(cc1)O)O
• Canonical SMILES: Cc1nc(SCC(=O)c2ccc(c(c2)O)O)nc(c1)O
• InChI: InChI=1S/C13H12N2O4S/c1-7-4-12(19)15-13(14-7)20-6-11(18)8-2-3-9(16)10(17)5-8/h2-5,16-17H,6H2,1H3,(H,14,15,19)
• InChIKey: GYSSMOSVLZXNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethanone
• 别名: 1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)thio]ethanone

登记号

• CAS号: 429649-34-3
• MDL号: MFCD02366437

理论计算性质

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.0908265
• LogD (pH = 7.4): 1.9653268
• Log P: 2.092759
• 摩尔折射率: 76.3242 cm^3
• 极化性: 28.5906 Å^3
• 极化表面积: 103.54 Å^2