N-[2-(dimethylsulfamoyl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 689686
• 分子式: C8H14N4O3S
• 平均质量: 246.28676
• 单一同位素质量: 246.07866133
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1ncc[nH]1
• Canonical SMILES: O=C(c1ncc[nH]1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C8H14N4O3S/c1-12(2)16(14,15)6-5-11-8(13)7-9-3-4-10-7/h3-4H,5-6H2,1-2H3,(H,9,10)(H,11,13)
• InChIKey: AYACWULQLVEEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-1H-imidazole-2-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.803021
• LogD (pH = 7.4): -1.8020527
• Log P: -1.8005961
• 摩尔折射率: 58.4802 cm^3
• 极化性: 22.82395 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.866697

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -1.69
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4