5-(4-methanesulfonylphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 488738
• 分子式: C12H12N2O4S
• 平均质量: 280.29968
• 单一同位素质量: 280.05177787
• SMILES: c1(=O)c(c([nH]c(=O)[nH]1)C)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H12N2O4S/c1-7-10(11(15)14-12(16)13-7)8-3-5-9(6-4-8)19(2,17)18/h3-6H,1-2H3,(H2,13,14,15,16)
• InChIKey: USQNNCXKNVLQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methanesulfonylphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(4-methanesulfonylphenyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-[4-(methylsulfonyl)phenyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.905634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14483882
• LogD (pH = 7.4): -0.14616004
• Log P: -0.14482196
• 摩尔折射率: 70.2441 cm^3
• 极化性: 27.103846 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.4
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 2