2-ethyl-6-methyl-4-oxo-N-(quinolin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 475901
• 分子式: C24H23N3O2S
• 平均质量: 417.52332
• 单一同位素质量: 417.15109799
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CCc1c(C(=O)NCc2cnc3c(c2)cccc3)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C24H23N3O2S/c1-3-21-23(22(28)11-16(2)27(21)15-19-8-6-10-30-19)24(29)26-14-17-12-18-7-4-5-9-20(18)25-13-17/h4-13H,3,14-15H2,1-2H3,(H,26,29)
• InChIKey: SMVMVVIPNFOIOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0875297
• LogD (pH = 7.4): 4.106676
• Log P: 4.1069264
• 摩尔折射率: 121.9029 cm^3
• 极化性: 46.64922 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.22
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5