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

• ChemBase ID: 329994
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C18H23N7O/c1-13(2)24-8-10-25(11-9-24)18-17(19-12-14-6-4-3-5-7-14)20-15-16(21-18)23-26-22-15/h3-7,13H,8-12H2,1-2H3,(H,19,20,22)
• InChIKey: ITWWFPHYLGGYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.719425
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.39024317
• LogD (pH = 7.4): 2.1175306
• Log P: 2.6526456
• Molar Refractivity: 106.0461 cm^3
• Polarizability: 37.273357 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: 4.13
• LOG S: -3.71
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 4