6-{[benzyl(ethyl)amino]methyl}-2-oxo-N-[1-(thiophen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 397867
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CC)C(=O)NC(c1sccc1)C
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NC(c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2S/c1-3-25(14-17-8-5-4-6-9-17)15-18-11-12-19(22(27)24-18)21(26)23-16(2)20-10-7-13-28-20/h4-13,16H,3,14-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: AMXJCGBSZCFSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[benzyl(ethyl)amino]methyl}-2-oxo-N-[1-(thiophen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[benzyl(ethyl)amino]methyl}-2-oxo-N-[1-(thiophen-2-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 6-{[benzyl(ethyl)amino]methyl}-2-oxo-N-[1-(2-thienyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.171297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.62901473
• LogD (pH = 7.4): 2.381157
• Log P: 3.0199583
• 摩尔折射率: 115.2106 cm^3
• 极化性: 43.39891 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.94
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7