6-(dimethylamino)-N-[2-(2-methylpropanesulfonyl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 839460
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S(=O)(=O)(CCNC(=O)c1cnc(N(C)C)cc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C14H23N3O3S/c1-11(2)10-21(19,20)8-7-15-14(18)12-5-6-13(16-9-12)17(3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,15,18)
• InChIKey: HJBJCLZIMQQMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[2-(2-methylpropanesulfonyl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[2-(2-methylpropanesulfonyl)ethyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[2-(isobutylsulfonyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5055307
• LogD (pH = 7.4): 0.6071014
• Log P: 0.60857606
• 摩尔折射率: 84.3469 cm^3
• 极化性: 32.347477 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.79
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7