5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 680772
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12n(c(c(c(n1)C)CCc1nc(no1)C1COCC1)C)ncn2
• Canonical SMILES: Cc1nc2ncnn2c(c1CCc1onc(n1)C1CCOC1)C
• InChI: InChI=1S/C15H18N6O2/c1-9-12(10(2)21-15(18-9)16-8-17-21)3-4-13-19-14(20-23-13)11-5-6-22-7-11/h8,11H,3-7H2,1-2H3
• InChIKey: ZSTRMFGVWRDQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5,7-dimethyl-6-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.460783
• LogD (pH = 7.4): 1.4607853
• Log P: 1.4607853
• 摩尔折射率: 96.3459 cm^3
• 极化性: 30.622704 Å^3
• 极化表面积: 91.23 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: 7
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.6
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4