N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase编号: 539739
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2nc(cc(n2)C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H18N4O3S/c1-10-9-11(2)19-14(18-10)7-8-17-15(20)12-3-5-13(6-4-12)23(16,21)22/h3-6,9H,7-8H2,1-2H3,(H,17,20)(H2,16,21,22)
• InChIKey: SKODJSNDXREAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.950953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51404387
• LogD (pH = 7.4): 0.513696
• Log P: 0.51482004
• 摩尔折射率: 86.861 cm^3
• 极化性: 33.50198 Å^3
• 极化表面积: 115.04 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.01
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 5