N-butyl-3-{[(4,6-dimethylpyrimidin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 611423
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NCc1nc(cc(n1)C)C)c1cc(C(=O)NCCCC)ccc1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-5-9-19-18(23)15-7-6-8-16(11-15)26(24,25)20-12-17-21-13(2)10-14(3)22-17/h6-8,10-11,20H,4-5,9,12H2,1-3H3,(H,19,23)
• InChIKey: WCPZKAFDMVMLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[(4,6-dimethylpyrimidin-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-butyl-3-{[(4,6-dimethylpyrimidin-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-butyl-3-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.859657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8225565
• LogD (pH = 7.4): 1.8214806
• Log P: 1.8228588
• 摩尔折射率: 100.9319 cm^3
• 极化性: 39.00002 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.99
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7