2-methyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 417502
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)c1cn2c(nc(c2)C)cc1)C
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H16N6O2/c1-11-9-24-10-14(3-4-15(24)20-11)17(25)21-12(2)18-22-16(23-26-18)13-5-7-19-8-6-13/h3-10,12H,1-2H3,(H,21,25)
• InChIKey: CDYYAPQIQILORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.908491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8460267
• LogD (pH = 7.4): 1.4931374
• Log P: 1.5142078
• 摩尔折射率: 106.8068 cm^3
• 极化性: 35.678352 Å^3
• 极化表面积: 98.21 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.27
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 4