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

• ChemBase ID: 500857
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethyl-1,2,4-oxadiazole
• Synonyms: 2-tert-butyl-6-(5-ethyl-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): 3.4364927
• LogD (pH = 7.4): 3.4365294
• Log P: 3.4365299
• Molar Refractivity: 77.7524 cm^3
• Polarizability: 28.243256 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.2
• LOG S: -2.67
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3