N-tert-butyl-2-(5,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide

• ChemBase编号: 331849
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S(=O)(=O)(c1c(c2c(c(ncn2)C)C)cccc1)NC(C)(C)C
• Canonical SMILES: Cc1ncnc(c1C)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C16H21N3O2S/c1-11-12(2)17-10-18-15(11)13-8-6-7-9-14(13)22(20,21)19-16(3,4)5/h6-10,19H,1-5H3
• InChIKey: QXWBSNCNTTUUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(5,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-2-(5,6-dimethylpyrimidin-4-yl)benzenesulfonamide
• 别名: N-(tert-butyl)-2-(5,6-dimethylpyrimidin-4-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.731096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6111252
• LogD (pH = 7.4): 2.609477
• Log P: 2.6112692
• 摩尔折射率: 87.9794 cm^3
• 极化性: 35.66097 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.65
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3