4-({[4-(dimethylsulfamoyl)phenyl]methyl}amino)pyrimidine-5-carboxylic acid

• ChemBase编号: 850094
• 分子式: C14H16N4O4S
• 平均质量: 336.36624
• 单一同位素质量: 336.08922601
• SMILES: S(=O)(=O)(c1ccc(CNc2c(C(=O)O)cncn2)cc1)N(C)C
• Canonical SMILES: OC(=O)c1cncnc1NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H16N4O4S/c1-18(2)23(21,22)11-5-3-10(4-6-11)7-16-13-12(14(19)20)8-15-9-17-13/h3-6,8-9H,7H2,1-2H3,(H,19,20)(H,15,16,17)
• InChIKey: HVZHLNZYUQJDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-(dimethylsulfamoyl)phenyl]methyl}amino)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-({[4-(dimethylsulfamoyl)phenyl]methyl}amino)pyrimidine-5-carboxylic acid
• 别名: 4-({4-[(dimethylamino)sulfonyl]benzyl}amino)pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5118206
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.19028619
• LogD (pH = 7.4): -1.683237
• Log P: 0.08546309
• 摩尔折射率: 87.0497 cm^3
• 极化性: 32.496857 Å^3
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.44
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 5