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

• ChemBase编号: 363954
• 分子式: C20H15FN4O
• 平均质量: 346.3577032
• 单一同位素质量: 346.12298934
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H15FN4O/c21-16-7-4-14(5-8-16)18-13-25-12-15(6-9-19(25)24-18)20(26)23-11-17-3-1-2-10-22-17/h1-10,12-13H,11H2,(H,23,26)
• InChIKey: XPTGGQXQHIWGDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.080043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3886871
• LogD (pH = 7.4): 2.5946205
• Log P: 2.597916
• 摩尔折射率: 96.8256 cm^3
• 极化性: 37.249413 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.47
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4