2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-N-methylethane-1-sulfonamide

• ChemBase编号: 828342
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: S(=O)(=O)(CCn1c(ncc1)c1ncc(cc1)CC)NC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCS(=O)(=O)NC
• InChI: InChI=1S/C13H18N4O2S/c1-3-11-4-5-12(16-10-11)13-15-6-7-17(13)8-9-20(18,19)14-2/h4-7,10,14H,3,8-9H2,1-2H3
• InChIKey: OAHVAEBGEDFABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]-N-methylethanesulfonamide
• 别名: 2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.376668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8963112
• LogD (pH = 7.4): 0.8984129
• Log P: 0.8984809
• 摩尔折射率: 87.2428 cm^3
• 极化性: 30.966318 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.82
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5