3-benzoyl-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-2-amine

• ChemBase编号: 3636
• 分子式: C21H13F2N3O2
• 平均质量: 377.3436264
• 单一同位素质量: 377.09758311
• SMILES: c1(cn2c(cc1)nc(c2C(=O)c1ccccc1)N)C(=O)c1c(cccc1F)F
• Canonical SMILES: Fc1cccc(c1C(=O)c1ccc2n(c1)c(c(n2)N)C(=O)c1ccccc1)F
• InChI: InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
• InChIKey: WUGJIPFLBOATGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-2-amine
• IUPAC传统名: 3-benzoyl-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-2-amine
• 别名: [2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone

登记号

• PubChem SID: 46508918; 160967074
• PubChem CID: 5289179

理论计算性质

JChem

• Acid pKa: 18.856136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.244273
• LogD (pH = 7.4): 4.298453
• Log P: 4.299192
• 摩尔折射率: 102.4116 cm^3
• 极化性: 37.091587 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.91
• LOG S: -5.25
• 溶解度: 2.14e-03 g/l

详细说明

DrugBank - DB04006

Drug information: experimental