2-chloro-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}propanamide

• ChemBase编号: 72353
• 分子式: C15H17ClN4O3S
• 平均质量: 368.83848
• 单一同位素质量: 368.0709891
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H17ClN4O3S/c1-9-8-10(2)18-15(17-9)20-24(22,23)13-6-4-12(5-7-13)19-14(21)11(3)16/h4-8,11H,1-3H3,(H,19,21)(H,17,18,20)
• InChIKey: DHKFHTHGZNGJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}propanamide
• IUPAC传统名: 2-chloro-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}propanamide
• 别名: 2-Chloro-N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phenyl)propanamide

登记号

• PubChem SID: 162104163
• PubChem CID: 71299994

理论计算性质

• Acid pKa: 6.884211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8072003
• LogD (pH = 7.4): 1.3293439
• Log P: 1.8227456
• 摩尔折射率: 92.7936 cm^3
• 极化性: 35.57812 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT