N-{[4-(dimethylsulfamoyl)phenyl]methyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 449701
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2=C(NC(=O)NC2C)C)cc1)N(C)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-10-14(11(2)19-16(22)18-10)15(21)17-9-12-5-7-13(8-6-12)25(23,24)20(3)4/h5-8,10H,9H2,1-4H3,(H,17,21)(H2,18,19,22)
• InChIKey: JMUBQQNRTZMUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-{4-[(dimethylamino)sulfonyl]benzyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.600268
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6688091
• LogD (pH = 7.4): -0.66881114
• Log P: -0.6688087
• 摩尔折射率: 95.335 cm^3
• 极化性: 36.66777 Å^3
• 极化表面积: 107.61 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: 3
• Log P: 0.7
• LOG S: -2.47
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4