2-[4-(4-methanesulfonylphenyl)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 821767
• 分子式: C18H16N2O3S
• 平均质量: 340.39624
• 单一同位素质量: 340.08816338
• SMILES: c1(nc(cc(n1)C)c1ccc(S(=O)(=O)C)cc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H16N2O3S/c1-12-11-16(13-7-9-14(10-8-13)24(2,22)23)20-18(19-12)15-5-3-4-6-17(15)21/h3-11,21H,1-2H3
• InChIKey: FBSIJVXJHWSCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methanesulfonylphenyl)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-(4-methanesulfonylphenyl)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-{4-methyl-6-[4-(methylsulfonyl)phenyl]pyrimidin-2-yl}phenol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.78
• 极化表面积: 80.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.309996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2132018
• LogD (pH = 7.4): 2.874033
• Log P: 3.220036
• 摩尔折射率: 103.4736 cm^3
• 极化性: 38.122894 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 3