6-ethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 623384
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C20H21N3O2S/c1-3-16-10-15(11-19(24)22-16)20(25)23(12-17-6-4-5-9-21-17)13-18-8-7-14(2)26-18/h4-11H,3,12-13H2,1-2H3,(H,22,24)
• InChIKey: JMUZJTLSWBMYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[(5-methyl-2-thienyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.6880696
• Log P: 2.6884084
• 摩尔折射率: 104.4955 cm^3
• 极化性: 39.057842 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
• Acid pKa: 10.937902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6707473

Provided by Chembridge

• Log P: 1.62
• LOG S: -1.96
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1