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

• ChemBase编号: 662661
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NCc1cnccc1
• Canonical SMILES: CCc1c(C(=O)NCc2cccnc2)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C20H21N3O2S/c1-3-17-19(20(25)22-12-15-6-4-8-21-11-15)18(24)10-14(2)23(17)13-16-7-5-9-26-16/h4-11H,3,12-13H2,1-2H3,(H,22,25)
• InChIKey: TUXAUYHVUGHZOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.831859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6590707
• LogD (pH = 7.4): 2.7305856
• Log P: 2.731599
• 摩尔折射率: 105.8247 cm^3
• 极化性: 39.13648 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: 1.24
• LOG S: -4.64
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5