2,4-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 491406
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2c(nc(nc2)C)C)cc1)N
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H16N4O3S/c1-9-13(8-16-10(2)18-9)14(19)17-7-11-3-5-12(6-4-11)22(15,20)21/h3-6,8H,7H2,1-2H3,(H,17,19)(H2,15,20,21)
• InChIKey: CQLPUZIIGKCJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16466208
• LogD (pH = 7.4): 0.16432159
• Log P: 0.16492917
• 摩尔折射率: 82.6838 cm^3
• 极化性: 31.674416 Å^3
• 极化表面积: 115.04 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.67
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 4