N-tert-butyl-2-(2-ethyl-6-methylpyrimidin-4-yl)benzene-1-sulfonamide

• ChemBase编号: 588816
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S(=O)(=O)(c1c(c2nc(nc(c2)C)CC)cccc1)NC(C)(C)C
• Canonical SMILES: CCc1nc(C)cc(n1)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-6-16-18-12(2)11-14(19-16)13-9-7-8-10-15(13)23(21,22)20-17(3,4)5/h7-11,20H,6H2,1-5H3
• InChIKey: QAQUCEXIHAQYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(2-ethyl-6-methylpyrimidin-4-yl)benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-2-(2-ethyl-6-methylpyrimidin-4-yl)benzenesulfonamide
• 别名: N-(tert-butyl)-2-(2-ethyl-6-methylpyrimidin-4-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.7259655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2684715
• LogD (pH = 7.4): 3.2677884
• Log P: 3.2696722
• 摩尔折射率: 92.1895 cm^3
• 极化性: 37.503708 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.05
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4