N,8-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 512716
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)c(C)ccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H16N6O2/c1-12-4-3-9-24-10-14(20-17(12)24)18(25)23(2)11-15-21-16(22-26-15)13-5-7-19-8-6-13/h3-10H,11H2,1-2H3
• InChIKey: NHDYFRHMXOWBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9028645
• LogD (pH = 7.4): 1.9113815
• Log P: 1.9114912
• 摩尔折射率: 107.2873 cm^3
• 极化性: 35.683437 Å^3
• 极化表面积: 89.42 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: 7
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.45
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4