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

• ChemBase编号: 861965
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C21H17FN4O/c22-18-6-3-16(4-7-18)19-14-26-13-17(5-8-20(26)25-19)21(27)24-11-9-15-2-1-10-23-12-15/h1-8,10,12-14H,9,11H2,(H,24,27)
• InChIKey: ATFROXHIHWXURT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.239608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5221343
• LogD (pH = 7.4): 2.800719
• Log P: 2.8051052
• 摩尔折射率: 102.1028 cm^3
• 极化性: 39.092525 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.5
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5