N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)-1H-imidazol-2-yl]acetamide

• ChemBase编号: 4805
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: c1cnc2c(n1)cc(cc2)c1c(nc([nH]1)NC(=O)C)c1ccc(c(n1)C)F
• Canonical SMILES: CC(=O)Nc1nc(c([nH]1)c1ccc2c(c1)nccn2)c1ccc(c(n1)C)F
• InChI: InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)
• InChIKey: TYPILNNEZPSNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)-1H-imidazol-2-yl]acetamide
• IUPAC传统名: N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)-1H-imidazol-2-yl]acetamide
• 别名: N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide

登记号

• PubChem SID: 160968237; 99443623
• PubChem CID: 25138294

理论计算性质

JChem

• Acid pKa: 9.483382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1449213
• LogD (pH = 7.4): 2.1419158
• Log P: 2.1451209
• 摩尔折射率: 96.7984 cm^3
• 极化性: 40.18064 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.84
• LOG S: -4.23
• 溶解度: 2.11e-02 g/l

详细说明

DrugBank - DB07152

Drug information: experimental