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

• ChemBase编号: 311675
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: c1(nc(cc(n1)C)C)SCC(=O)c1cc(c(cc1)O)O
• Canonical SMILES: Cc1cc(C)nc(n1)SCC(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C14H14N2O3S/c1-8-5-9(2)16-14(15-8)20-7-13(19)10-3-4-11(17)12(18)6-10/h3-6,17-18H,7H2,1-2H3
• InChIKey: JQXFBAGVXOGSNK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 430447-82-8
• MDL号: MFCD02366449

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9275075
• LogD (pH = 7.4): 1.8057629
• Log P: 1.9332367
• 摩尔折射率: 78.6213 cm^3
• 极化性: 29.704443 Å^3
• 极化表面积: 83.31 Å^2