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

• ChemBase编号: 528852
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C22H19FN4O/c1-15(17-4-3-11-24-12-17)26(2)22(28)18-7-10-21-25-20(14-27(21)13-18)16-5-8-19(23)9-6-16/h3-15H,1-2H3
• InChIKey: MTXHHTNBBBREDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8995535
• LogD (pH = 7.4): 3.1527333
• Log P: 3.1566951
• 摩尔折射率: 106.6633 cm^3
• 极化性: 40.93242 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 2.0
• LOG S: -2.34
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4