N-tert-butyl-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]benzene-1-sulfonamide

• ChemBase编号: 746014
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(c1c(c2nc(c(cn2)C)N(C)C)cccc1)NC(C)(C)C
• Canonical SMILES: CN(c1nc(ncc1C)c1ccccc1S(=O)(=O)NC(C)(C)C)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-11-18-15(19-16(12)21(5)6)13-9-7-8-10-14(13)24(22,23)20-17(2,3)4/h7-11,20H,1-6H3
• InChIKey: XDASWTBKBCBIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]benzenesulfonamide
• 别名: N-(tert-butyl)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]benzenesulfonamide

理论计算性质

JChem

• Log P: 3.5478327
• 摩尔折射率: 108.7769 cm^3
• 极化性: 38.04109 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.507543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5207324
• LogD (pH = 7.4): 3.544392

Provided by Chembridge

• Log P: 2.87
• LOG S: -4.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1