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

• ChemBase编号: 749508
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(on1)CCC)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCCc1onc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H21N5O/c1-5-6-12-18-14(19-21-12)20-8-10-7-16-13(15(2,3)4)17-11(10)9-20/h7H,5-6,8-9H2,1-4H3
• InChIKey: IJAUUQUOBXTZHB-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-propyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-propyl-1,2,4-oxadiazole
• 别名: 2-tert-butyl-6-(5-propyl-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): 3.856732
• LogD (pH = 7.4): 3.8567686
• Log P: 3.856769
• 摩尔折射率: 82.3534 cm^3
• 极化性: 30.077713 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: 0.73
• LOG S: -1.92
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4