N-benzyl-6-(4-ethylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 538423
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C17H21N7O/c1-2-23-8-10-24(11-9-23)17-16(18-12-13-6-4-3-5-7-13)19-14-15(20-17)22-25-21-14/h3-7H,2,8-12H2,1H3,(H,18,19,21)
• InChIKey: XQJQQVIRMLOSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-(4-ethylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-benzyl-6-(4-ethylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-benzyl-6-(4-ethyl-1-piperazinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.719427
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.22527009
• LogD (pH = 7.4): 1.8706293
• Log P: 2.2360704
• Molar Refractivity: 101.6273 cm^3
• Polarizability: 35.436687 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.82
• LOG S: -3.36
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 4