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

• ChemBase编号: 754002
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(cn2c(nc(c2)c2ccc(cc2)F)cc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C22H19FN4O/c1-2-26(13-16-9-11-24-12-10-16)22(28)18-5-8-21-25-20(15-27(21)14-18)17-3-6-19(23)7-4-17/h3-12,14-15H,2,13H2,1H3
• InChIKey: IMZBWDYPCDLCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-ethyl-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-ethyl-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)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): 2.7990432
• LogD (pH = 7.4): 3.0923038
• Log P: 3.0969281
• 摩尔折射率: 106.9931 cm^3
• 极化性: 40.93257 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 2.18
• LOG S: -2.49
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5