N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 643479
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(c(nc([nH]1)CNC(=O)c1c[nH]c(=O)cc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H19N5O2/c1-14-5-7-15(8-6-14)20-21(17-4-2-3-11-23-17)27-18(26-20)13-25-22(29)16-9-10-19(28)24-12-16/h2-12H,13H2,1H3,(H,24,28)(H,25,29)(H,26,27)
• InChIKey: KEEPGQBTWDXGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.4677725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8020267
• LogD (pH = 7.4): 1.8290323
• Log P: 1.8297203
• 摩尔折射率: 109.948 cm^3
• 极化性: 44.027473 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.62
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5