5-[(2-hydroxyethyl)sulfanyl]-6-methyl-2-(trichloromethyl)-1,4-dihydropyrimidin-4-one

• ChemBase编号: 80204
• 分子式: C8H9Cl3N2O2S
• 平均质量: 303.59326
• 单一同位素质量: 301.94503158
• SMILES: n1c([nH]c(c(c1=O)SCCO)C)C(Cl)(Cl)Cl
• Canonical SMILES: OCCSc1c(C)[nH]c(nc1=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C8H9Cl3N2O2S/c1-4-5(16-3-2-14)6(15)13-7(12-4)8(9,10)11/h14H,2-3H2,1H3,(H,12,13,15)
• InChIKey: LRBZAAPEYSGAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-hydroxyethyl)sulfanyl]-6-methyl-2-(trichloromethyl)-1,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(2-hydroxyethyl)sulfanyl]-6-methyl-2-(trichloromethyl)-1H-pyrimidin-4-one
• 别名: 5-[(2-hydroxyethyl)thio]-6-methyl-2-(trichloromethyl)-1,4-dihydropyrimidin-4-one

登记号

• MDL号: MFCD00666832
• PubChem SID: 162067324
• PubChem CID: 333678

理论计算性质

• Acid pKa: 6.209785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7383055
• LogD (pH = 7.4): -0.034658145
• Log P: 0.80828565
• 摩尔折射率: 69.7243 cm^3
• 极化性: 25.927847 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true