2-ethyl-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 457667
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NCCc1ncccc1
• Canonical SMILES: CCc1c(C(=O)NCCc2ccccn2)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C21H23N3O2S/c1-3-18-20(21(26)23-11-9-16-7-4-5-10-22-16)19(25)13-15(2)24(18)14-17-8-6-12-27-17/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H,23,26)
• InChIKey: SQWVZTUBNULZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-4-oxo-N-[2-(2-pyridinyl)ethyl]-1-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0566845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0060866
• LogD (pH = 7.4): 3.049499
• Log P: 3.0500836
• 摩尔折射率: 110.0019 cm^3
• 极化性: 40.978344 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.45
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6