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

• ChemBase编号: 625584
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nc(on1)CC)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CCc1onc(n1)N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C14H19N5O/c1-4-13-17-14(18-20-13)19-7-10-6-15-12(5-9(2)3)16-11(10)8-19/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: FXTBDSIFAILHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole
• 别名: 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-isobutyl-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): 3.0380554
• LogD (pH = 7.4): 3.0381231
• Log P: 3.038124
• 摩尔折射率: 77.8265 cm^3
• 极化性: 28.243906 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: 0.38
• LOG S: -1.52
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4