N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 475253
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1noc(c1)c1ccccc1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-2-14(16-12-24-10-6-9-20-19(24)22-16)21-18(25)15-11-17(26-23-15)13-7-4-3-5-8-13/h3-12,14H,2H2,1H3,(H,21,25)
• InChIKey: NQJCDCAHBKHDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.679616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0954568
• LogD (pH = 7.4): 2.0964503
• Log P: 2.096465
• 摩尔折射率: 97.9567 cm^3
• 极化性: 37.302082 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.25
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5