2-(methylamino)-N-[2-(4-methylbenzenesulfonyl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 403979
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H19N3O3S/c1-12-3-5-14(6-4-12)23(21,22)10-9-19-16(20)13-7-8-18-15(11-13)17-2/h3-8,11H,9-10H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: VDXNGPYUBDUVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[2-(4-methylbenzenesulfonyl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[2-(4-methylbenzenesulfonyl)ethyl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-{2-[(4-methylphenyl)sulfonyl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.321966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1077168
• LogD (pH = 7.4): 1.2033871
• Log P: 1.2047654
• 摩尔折射率: 91.0207 cm^3
• 极化性: 34.446415 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.32
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6