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

• ChemBase编号: 791775
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1nc(no1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H16N6O2/c1-11-5-3-6-13(9-11)16-22-14(26-23-16)10-20-17(25)15-12(2)21-18-19-7-4-8-24(15)18/h3-9H,10H2,1-2H3,(H,20,25)
• InChIKey: FKZXZEBLUMZTPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.323607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7070751
• LogD (pH = 7.4): 1.7071526
• Log P: 1.7071536
• 摩尔折射率: 108.2417 cm^3
• 极化性: 35.623302 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: 2.59
• LOG S: -3.95
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 4