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

• ChemBase编号: 403593
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C19H17N5O2/c1-12-3-8-17-22-16(11-24(17)10-12)19(25)20-9-14-4-6-15(7-5-14)18-21-13(2)26-23-18/h3-8,10-11H,9H2,1-2H3,(H,20,25)
• InChIKey: UHLHSLFBVANULV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.602588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9421475
• LogD (pH = 7.4): 2.9511724
• Log P: 2.9512887
• 摩尔折射率: 109.6612 cm^3
• 极化性: 36.47658 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4