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

• ChemBase编号: 615432
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C22H19FN4O/c1-15(11-16-3-2-10-24-12-16)25-22(28)18-6-9-21-26-20(14-27(21)13-18)17-4-7-19(23)8-5-17/h2-10,12-15H,11H2,1H3,(H,25,28)
• InChIKey: BQLVYHZOAWCEPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9395127
• LogD (pH = 7.4): 3.2173088
• Log P: 3.2216804
• 摩尔折射率: 106.5216 cm^3
• 极化性: 40.934906 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: 2.66
• LOG S: -2.9
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5