2-{[5-(4-methanesulfonylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}acetamide

• ChemBase编号: 817042
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: S(=O)(=O)(c1ccc(c2c(nc(nc2)NCC(=O)N)c2ccc(cc2)C)cc1)C
• Canonical SMILES: NC(=O)CNc1ncc(c(n1)c1ccc(cc1)C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H20N4O3S/c1-13-3-5-15(6-4-13)19-17(11-22-20(24-19)23-12-18(21)25)14-7-9-16(10-8-14)28(2,26)27/h3-11H,12H2,1-2H3,(H2,21,25)(H,22,23,24)
• InChIKey: MCCCSJZBVGBUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4-methanesulfonylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}acetamide
• IUPAC传统名: 2-{[5-(4-methanesulfonylphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}acetamide
• 别名: 2-({4-(4-methylphenyl)-5-[4-(methylsulfonyl)phenyl]pyrimidin-2-yl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 12.821943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9011316
• LogD (pH = 7.4): 1.9063033
• Log P: 1.9063712
• 摩尔折射率: 109.7141 cm^3
• 极化性: 44.212868 Å^3
• 极化表面积: 115.04 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: 2
• Log P: 1.51
• LOG S: -3.38
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 6