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

• ChemBase ID: 749508
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-propyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-propyl-1,2,4-oxadiazole
• Synonyms: 2-tert-butyl-6-(5-propyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.856732
• LogD (pH = 7.4): 3.8567686
• Log P: 3.856769
• Molar Refractivity: 82.3534 cm^3
• Polarizability: 30.077713 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.73
• LOG S: -1.92
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4