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

• ChemBase编号: 549501
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C22H20N4O/c1-16(17-10-12-23-13-11-17)25(2)22(27)19-8-9-21-24-20(15-26(21)14-19)18-6-4-3-5-7-18/h3-16H,1-2H3
• InChIKey: UCPCKXMHXDVGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-phenyl-N-[1-(pyridin-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-2-phenyl-N-[1-(pyridin-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-methyl-2-phenyl-N-(1-pyridin-4-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): 2.71834
• LogD (pH = 7.4): 3.0094097
• Log P: 3.0139933
• 摩尔折射率: 106.4469 cm^3
• 极化性: 41.3205 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: 2.06
• LOG S: -2.26
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4