5-{imidazo[1,2-a]pyrimidin-2-yl}-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 471939
• 分子式: C13H9N5OS
• 平均质量: 283.30846
• 单一同位素质量: 283.05278093
• SMILES: c1(c2nc(no2)Cc2cscc2)nc2n(c1)cccn2
• Canonical SMILES: c1scc(c1)Cc1noc(n1)c1cn2c(n1)nccc2
• InChI: InChI=1S/C13H9N5OS/c1-3-14-13-15-10(7-18(13)4-1)12-16-11(17-19-12)6-9-2-5-20-8-9/h1-5,7-8H,6H2
• InChIKey: WQFBDFFDLHAPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{imidazo[1,2-a]pyrimidin-2-yl}-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{imidazo[1,2-a]pyrimidin-2-yl}-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• 别名: 2-[3-(3-thienylmethyl)-1,2,4-oxadiazol-5-yl]imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3641877
• LogD (pH = 7.4): 2.3642387
• Log P: 2.3642395
• 摩尔折射率: 86.5874 cm^3
• 极化性: 27.86231 Å^3
• 极化表面积: 69.11 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.54
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 3