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

• ChemBase编号: 860323
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: N#Cc1cc(C(=O)NCc2cccnc2Oc2c(C)cccc2C)c([nH]c1=O)C
• InChI: InChI=1S/C22H20N4O3/c1-13-6-4-7-14(2)19(13)29-22-16(8-5-9-24-22)12-25-21(28)18-10-17(11-23)20(27)26-15(18)3/h4-10H,12H2,1-3H3,(H,25,28)(H,26,27)
• InChIKey: HVURHEGIGCSUCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.876085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4950862
• LogD (pH = 7.4): 2.0135522
• Log P: 2.5109687
• 摩尔折射率: 110.7285 cm^3
• 极化性: 40.918083 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: 1.52
• LOG S: -3.6
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 5