5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 266768
• 分子式: C13H14N2O2S
• 平均质量: 262.32746
• 单一同位素质量: 262.0775987
• SMILES: n1(c(nc(c(c1=O)CC)O)S)c1c(C)cccc1
• Canonical SMILES: CCc1c(O)nc(n(c1=O)c1ccccc1C)S
• InChI: InChI=1S/C13H14N2O2S/c1-3-9-11(16)14-13(18)15(12(9)17)10-7-5-4-6-8(10)2/h4-7,16H,3H2,1-2H3,(H,14,18)
• InChIKey: WVHSFJHGTBIHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-sulfanylpyrimidin-4-one
• 别名: 5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-sulfanyl-3,4-dihydropyrimidin-4-one

登记号

• MDL号: MFCD16040053
• PubChem SID: 164322678
• PubChem CID: 3904395

理论计算性质

• Acid pKa: 6.166437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.770089
• LogD (pH = 7.4): 2.7775097
• Log P: 3.848984
• 摩尔折射率: 82.5701 cm^3
• 极化性: 27.805244 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 178 - 180°C
• 疏水性(logP): 3.733

产品相关信息

• 纯度: 95%