N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 777169
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H26N4O2/c1-15-12-18(25)17(14-22-15)20(26)23-13-16-8-7-9-21-19(16)24-10-5-3-2-4-6-11-24/h7-9,12,14H,2-6,10-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: XIRBDGSIOVOALZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.131055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.730671
• LogD (pH = 7.4): 2.4041903
• Log P: 2.4286065
• 摩尔折射率: 104.7705 cm^3
• 极化性: 38.666862 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.93
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4