4-{[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 768462
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: S(=O)(=O)(c1ccc(Cn2c(c3nc(ncc3)CC)ncc2)cc1)N
• Canonical SMILES: CCc1nccc(n1)c1nccn1Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H17N5O2S/c1-2-15-18-8-7-14(20-15)16-19-9-10-21(16)11-12-3-5-13(6-4-12)24(17,22)23/h3-10H,2,11H2,1H3,(H2,17,22,23)
• InChIKey: NPNUSMXFFSGILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{[2-(2-ethylpyrimidin-4-yl)imidazol-1-yl]methyl}benzenesulfonamide
• 别名: 4-{[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.379459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1162076
• LogD (pH = 7.4): 2.1175895
• Log P: 2.1180282
• 摩尔折射率: 101.3252 cm^3
• 极化性: 35.870857 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.37
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5