ethyl 4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 343892
• 分子式: C15H15FN2O3S
• 平均质量: 322.3546032
• 单一同位素质量: 322.07874157
• SMILES: c1(c(nc(nc1)SC)c1cc(c(cc1)F)CO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1c1ccc(c(c1)CO)F)SC
• InChI: InChI=1S/C15H15FN2O3S/c1-3-21-14(20)11-7-17-15(22-2)18-13(11)9-4-5-12(16)10(6-9)8-19/h4-7,19H,3,8H2,1-2H3
• InChIKey: CIYUNQUSWDAVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: ethyl 4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(methylthio)pyrimidine-5-carboxylate

理论计算性质

JChem

• Acid pKa: 14.397093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1254342
• LogD (pH = 7.4): 3.125451
• Log P: 3.1254513
• 摩尔折射率: 83.9976 cm^3
• 极化性: 32.806446 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.62
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 6