4-(4-methanesulfonylphenyl)-2-methyl-5-propylpyrimidine

• ChemBase编号: 773061
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: S(=O)(=O)(c1ccc(c2nc(ncc2CCC)C)cc1)C
• Canonical SMILES: CCCc1cnc(nc1c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H18N2O2S/c1-4-5-13-10-16-11(2)17-15(13)12-6-8-14(9-7-12)20(3,18)19/h6-10H,4-5H2,1-3H3
• InChIKey: CRPMHQFBTDSXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenyl)-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-(4-methanesulfonylphenyl)-2-methyl-5-propylpyrimidine
• 别名: 2-methyl-4-[4-(methylsulfonyl)phenyl]-5-propylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.685925
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7950141
• LogD (pH = 7.4): 2.7956958
• Log P: 2.7957046
• 摩尔折射率: 80.3577 cm^3
• 极化性: 32.68145 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.64
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4