5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 674901
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)onc1c1ccccc1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H19N5O/c1-12(2)8-16-19-9-14-10-23(11-15(14)20-16)18-21-17(22-24-18)13-6-4-3-5-7-13/h3-7,9,12H,8,10-11H2,1-2H3
• InChIKey: FVIHFGUWGOTUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 2-isobutyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.645279
• LogD (pH = 7.4): 4.645346
• Log P: 4.645347
• 摩尔折射率: 103.6973 cm^3
• 极化性: 34.887165 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.29
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4