5-cyano-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 566176
• 分子式: C20H15FN4O3
• 平均质量: 378.3565032
• 单一同位素质量: 378.11281858
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: N#Cc1cc(C(=O)NCc2cccnc2Oc2ccccc2F)c([nH]c1=O)C
• InChI: InChI=1S/C20H15FN4O3/c1-12-15(9-14(10-22)18(26)25-12)19(27)24-11-13-5-4-8-23-20(13)28-17-7-3-2-6-16(17)21/h2-9H,11H2,1H3,(H,24,27)(H,25,26)
• InChIKey: XTDOLRPHFJTZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.876082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6109555
• LogD (pH = 7.4): 1.1294081
• Log P: 1.6268278
• 摩尔折射率: 100.8625 cm^3
• 极化性: 37.1018 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.74
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 5