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

• ChemBase编号: 314266
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C21H18N4O/c26-21(23-13-11-18-8-4-5-12-22-18)17-9-10-20-24-19(15-25(20)14-17)16-6-2-1-3-7-16/h1-10,12,14-15H,11,13H2,(H,23,26)
• InChIKey: LWEJASLOMVBVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4570231
• LogD (pH = 7.4): 2.6885788
• Log P: 2.692227
• 摩尔折射率: 101.3086 cm^3
• 极化性: 39.47801 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 2.38
• LOG S: -2.43
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5