2-({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyridine-4-carboxamide

• ChemBase编号: 685441
• 分子式: C21H17FN6O
• 平均质量: 388.3976832
• 单一同位素质量: 388.14478741
• SMILES: c1(c(nc([nH]1)CNc1nccc(C(=O)N)c1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H17FN6O/c22-15-5-3-4-13(10-15)19-20(16-6-1-2-8-24-16)28-18(27-19)12-26-17-11-14(21(23)29)7-9-25-17/h1-11H,12H2,(H2,23,29)(H,25,26)(H,27,28)
• InChIKey: NWFATCSZCJRDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyridine-4-carboxamide
• IUPAC传统名: 2-({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyridine-4-carboxamide
• 别名: 2-({[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}amino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 10.9165125
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1516786
• LogD (pH = 7.4): 2.2621393
• Log P: 2.2638009
• 摩尔折射率: 107.8466 cm^3
• 极化性: 42.301167 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.71
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6