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

• ChemBase编号: 267226
• 分子式: C13H14N2O3S
• 平均质量: 278.32686
• 单一同位素质量: 278.07251332
• SMILES: n1(c(nc(c(c1=O)CC)O)S)c1ccc(cc1)OC
• Canonical SMILES: CCc1c(O)nc(n(c1=O)c1ccc(cc1)OC)S
• InChI: InChI=1S/C13H14N2O3S/c1-3-10-11(16)14-13(19)15(12(10)17)8-4-6-9(18-2)7-5-8/h4-7,16H,3H2,1-2H3,(H,14,19)
• InChIKey: NRMZEDLTRXBSAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16547545
• PubChem SID: 164323136
• PubChem CID: 47002964

理论计算性质

• Acid pKa: 6.0139093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.068975
• LogD (pH = 7.4): 1.8757982
• Log P: 3.1778915
• 摩尔折射率: 83.9921 cm^3
• 极化性: 28.57409 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.235

产品相关信息

• 纯度: 95%