3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethyl-1,2,4-oxadiazole

• ChemBase编号: 500857
• 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)C(C)(C)C)C1
• Canonical SMILES: CCc1onc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C14H19N5O/c1-5-11-17-13(18-20-11)19-7-9-6-15-12(14(2,3)4)16-10(9)8-19/h6H,5,7-8H2,1-4H3
• InChIKey: LGTXYBCVNUUKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethyl-1,2,4-oxadiazole
• 别名: 2-tert-butyl-6-(5-ethyl-1,2,4-oxadiazol-3-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): 3.4364927
• LogD (pH = 7.4): 3.4365294
• Log P: 3.4365299
• 摩尔折射率: 77.7524 cm^3
• 极化性: 28.243256 Å^3
• 极化表面积: 67.94 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: 0.2
• LOG S: -2.67
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3