N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 514684
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C21H17FN4O/c1-14-12-26-13-17(4-7-19(26)24-14)21(27)25-20(16-8-10-23-11-9-16)15-2-5-18(22)6-3-15/h2-13,20H,1H3,(H,25,27)
• InChIKey: QSNSOBONCJVRPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6389586
• LogD (pH = 7.4): 2.3765633
• Log P: 2.3989787
• 摩尔折射率: 101.4579 cm^3
• 极化性: 37.665817 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: 3.19
• LOG S: -3.25
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4