5-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 505734
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1cn2c(n1)nccc2
• InChI: InChI=1S/C19H16N6O2/c26-18(14-12-24-10-5-9-20-19(24)21-14)25-11-4-8-15(25)17-22-16(23-27-17)13-6-2-1-3-7-13/h1-3,5-7,9-10,12,15H,4,8,11H2
• InChIKey: QFXUCKBLUSUEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3034644
• LogD (pH = 7.4): 2.3034763
• Log P: 2.3034766
• 摩尔折射率: 110.5425 cm^3
• 极化性: 36.889175 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.77
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3