2,7-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 393915
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)NCc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C19H17N5O2/c1-12-8-9-24-15(10-12)21-13(2)17(24)18(25)20-11-16-22-23-19(26-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,25)
• InChIKey: CUJVGHANUNHOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,7-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.613677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1298535
• LogD (pH = 7.4): 1.2015082
• Log P: 1.202508
• 摩尔折射率: 109.3885 cm^3
• 极化性: 36.485256 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: 1.82
• LOG S: -3.29
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4