N-butyl-N-ethyl-3-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 560212
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NCc1ncncc1)c1cc(C(=O)N(CC)CCCC)ccc1
• Canonical SMILES: CCCCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1ccncn1)CC
• InChI: InChI=1S/C18H24N4O3S/c1-3-5-11-22(4-2)18(23)15-7-6-8-17(12-15)26(24,25)21-13-16-9-10-19-14-20-16/h6-10,12,14,21H,3-5,11,13H2,1-2H3
• InChIKey: ISQNTIKYMBPSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-ethyl-3-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-butyl-N-ethyl-3-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide
• 别名: N-butyl-N-ethyl-3-{[(pyrimidin-4-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.8622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6640471
• LogD (pH = 7.4): 1.6627616
• Log P: 1.6640867
• 摩尔折射率: 101.3613 cm^3
• 极化性: 39.150402 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8