2-(4-fluorophenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 657898
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCNc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C21H18FN5O/c22-17-6-3-15(4-7-17)19-14-27-13-16(5-8-20(27)26-19)21(28)25-11-10-24-18-2-1-9-23-12-18/h1-9,12-14,24H,10-11H2,(H,25,28)
• InChIKey: UIBULLKXSLTHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(pyridin-3-ylamino)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[2-(pyridin-3-ylamino)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5980495
• LogD (pH = 7.4): 2.05801
• Log P: 2.06647
• 摩尔折射率: 107.018 cm^3
• 极化性: 40.2353 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6