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

• ChemBase编号: 840410
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H16N6O2/c1-11-5-6-15-21-14(10-24(15)9-11)17(25)20-12(2)18-22-16(23-26-18)13-4-3-7-19-8-13/h3-10,12H,1-2H3,(H,20,25)
• InChIKey: QVLQHWNMTVJUMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.2002106
• Log P: 2.2004
• 摩尔折射率: 106.8845 cm^3
• 极化性: 35.68367 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
• Acid pKa: 14.293458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1855059

Provided by Chembridge

• Log P: 2.34
• LOG S: -3.74
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1