N-[2-(dimethylsulfamoyl)ethyl]-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 776277
• 分子式: C11H18N4O3S
• 平均质量: 286.35062
• 单一同位素质量: 286.10996146
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C11H18N4O3S/c1-12-10-9(5-4-6-13-10)11(16)14-7-8-19(17,18)15(2)3/h4-6H,7-8H2,1-3H3,(H,12,13)(H,14,16)
• InChIKey: AWWRKNLAGFYQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-(methylamino)pyridine-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.245192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78173375
• LogD (pH = 7.4): -0.5638139
• Log P: -0.5601077
• 摩尔折射率: 74.3986 cm^3
• 极化性: 28.016075 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.38
• LOG S: -2.47
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5