3-{methyl[1-(pyrimidin-4-yl)ethyl]sulfamoyl}-N-(2-methylpropyl)benzamide

• ChemBase编号: 391909
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N(C(c1ncncc1)C)C)c1cc(C(=O)NCC(C)C)ccc1
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)S(=O)(=O)N(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-13(2)11-20-18(23)15-6-5-7-16(10-15)26(24,25)22(4)14(3)17-8-9-19-12-21-17/h5-10,12-14H,11H2,1-4H3,(H,20,23)
• InChIKey: IHEFAQCNPTXOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[1-(pyrimidin-4-yl)ethyl]sulfamoyl}-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-{methyl[1-(pyrimidin-4-yl)ethyl]sulfamoyl}-N-(2-methylpropyl)benzamide
• 别名: N-isobutyl-3-{[methyl(1-pyrimidin-4-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.007426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.796425
• LogD (pH = 7.4): 1.7964468
• Log P: 1.7964472
• 摩尔折射率: 100.9772 cm^3
• 极化性: 39.15009 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.21
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6