5-methyl-2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 520456
• 分子式: C13H14N6O3
• 平均质量: 302.28866
• 单一同位素质量: 302.11273834
• SMILES: n12c(nc(n2)Cc2nc(no2)C2COCC2)nc(cc1O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)nc(n2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H14N6O3/c1-7-4-11(20)19-13(14-7)15-9(17-19)5-10-16-12(18-22-10)8-2-3-21-6-8/h4,8,20H,2-3,5-6H2,1H3
• InChIKey: XFTOLQLYEJOKDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.268875
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3654103
• LogD (pH = 7.4): 1.3126994
• Log P: 1.3661288
• 摩尔折射率: 87.4903 cm^3
• 极化性: 27.794952 Å^3
• 极化表面积: 111.46 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: 8
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.6
• 极化表面积: 111.46 Å^2
• 可自由旋转的化学键: 3