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

• ChemBase编号: 484768
• 分子式: C14H11N5OS
• 平均质量: 297.33504
• 单一同位素质量: 297.068431
• SMILES: c1(c2nc(no2)Cc2cscc2)n2c(nc1C)nccc2
• Canonical SMILES: Cc1nc2n(c1c1onc(n1)Cc1cscc1)cccn2
• InChI: InChI=1S/C14H11N5OS/c1-9-12(19-5-2-4-15-14(19)16-9)13-17-11(18-20-13)7-10-3-6-21-8-10/h2-6,8H,7H2,1H3
• InChIKey: QLZLGKRQBXFZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• 别名: 2-methyl-3-[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): 2.0534315
• LogD (pH = 7.4): 2.053481
• Log P: 2.0534816
• 摩尔折射率: 91.4284 cm^3
• 极化性: 29.605097 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: 1.7
• LOG S: -2.82
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 3