5-methyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole

• ChemBase ID: 751401
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(nc(on1)C)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1noc(n1)C)C
• InChI: InChI=1S/C13H17N5O/c1-8(2)4-12-14-5-10-6-18(7-11(10)16-12)13-15-9(3)19-17-13/h5,8H,4,6-7H2,1-3H3
• InChIKey: GSPOWTSXODIXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-methyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole
• Synonyms: 2-isobutyl-6-(5-methyl-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): 2.3890853
• LogD (pH = 7.4): 2.3891532
• Log P: 2.3891542
• Molar Refractivity: 73.1996 cm^3
• Polarizability: 26.411104 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: -0.15
• LOG S: -2.27
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3