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

• ChemBase编号: 620420
• 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)CNC(=O)c1cnc(cc1)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H17FN6O/c22-15-5-3-4-13(10-15)19-20(16-6-1-2-9-24-16)28-18(27-19)12-26-21(29)14-7-8-17(23)25-11-14/h1-11H,12H2,(H2,23,25)(H,26,29)(H,27,28)
• InChIKey: PPPJRMWQKLJTFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.915589
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9704698
• LogD (pH = 7.4): 2.1822956
• Log P: 2.185773
• 摩尔折射率: 107.2499 cm^3
• 极化性: 42.301517 Å^3
• 极化表面积: 109.58 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: 3.45
• LOG S: -4.98
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5