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

• ChemBase编号: 437510
• 分子式: C12H20N4O3S
• 平均质量: 300.3772
• 单一同位素质量: 300.12561152
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cnc(N(C)C)cc1)C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H20N4O3S/c1-15(2)11-6-5-10(9-14-11)12(17)13-7-8-16(3)20(4,18)19/h5-6,9H,7-8H2,1-4H3,(H,13,17)
• InChIKey: YHHQWVOXZGDDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[2-(N-methylmethanesulfonamido)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[2-(N-methylmethanesulfonamido)ethyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-{2-[methyl(methylsulfonyl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.609748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83007026
• LogD (pH = 7.4): -0.72850573
• Log P: -0.7270312
• 摩尔折射率: 78.5096 cm^3
• 极化性: 29.841026 Å^3
• 极化表面积: 82.61 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: 0.91
• LOG S: -2.17
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5