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

• ChemBase编号: 847615
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCCCC(N(C(=O)c1cc(CC)[nH]c(=O)c1)C)c1cccnc1
• InChI: InChI=1S/C19H25N3O2/c1-4-6-9-17(14-8-7-10-20-13-14)22(3)19(24)15-11-16(5-2)21-18(23)12-15/h7-8,10-13,17H,4-6,9H2,1-3H3,(H,21,23)
• InChIKey: IHDAPIOKEVCUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-methyl-2-oxo-N-[1-(pyridin-3-yl)pentyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-6-oxo-N-[1-(pyridin-3-yl)pentyl]-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-methyl-2-oxo-N-(1-pyridin-3-ylpentyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0833561
• LogD (pH = 7.4): 2.1508913
• Log P: 2.1519558
• 摩尔折射率: 96.6037 cm^3
• 极化性: 36.411583 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: 1.69
• LOG S: -1.73
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7