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

• ChemBase ID: 470783
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)noc1c1ccccc1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1noc(n1)c1ccccc1)(C)C
• InChI: InChI=1S/C18H19N5O/c1-18(2,3)16-19-9-13-10-23(11-14(13)20-16)17-21-15(24-22-17)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3
• InChIKey: IVEOGKBMDMSBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.86
• LOG S: -3.13
• Polar Surface Area: 67.94 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.630862
• LogD (pH = 7.4): 4.630899
• Log P: 4.6308994
• Molar Refractivity: 103.7864 cm^3
• Polarizability: 34.887558 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3