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

• ChemBase编号: 36860
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: Cc1cc(nc(C)n1)NS(=O)(=O)c1ccc(cc1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C
• InChI: InChI=1S/C15H15N5O3S/c1-10-9-14(18-11(2)17-10)20-24(22,23)13-5-3-12(4-6-13)19-15(21)7-8-16/h3-6,9H,7H2,1-2H3,(H,19,21)(H,17,18,20)
• InChIKey: YPVZHNQNYHHUSY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01336180
• PubChem SID: 161000167
• PubChem CID: 5087589

理论计算性质

• Acid pKa: 6.70074
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93017614
• LogD (pH = 7.4): 0.44665173
• Log P: 0.95815974
• 摩尔折射率: 89.2703 cm^3
• 极化性: 33.57936 Å^3
• 极化表面积: 124.84 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
• TSCA收录: false