N6-benzyl-N5-ethyl-N5-[2-(1H-pyrazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 351935
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(c1nc2nonc2nc1NCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C18H20N8O/c1-2-25(11-12-26-10-6-9-20-26)18-17(19-13-14-7-4-3-5-8-14)21-15-16(22-18)24-27-23-15/h3-10H,2,11-13H2,1H3,(H,19,21,23)
• InChIKey: OVHZUXSQGFNZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-benzyl-N5-ethyl-N5-[2-(1H-pyrazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-benzyl-N5-ethyl-N5-[2-(pyrazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-benzyl-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.725689
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6183996
• LogD (pH = 7.4): 2.61853
• Log P: 2.6185317
• Molar Refractivity: 118.5696 cm^3
• Polarizability: 37.29368 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.81
• LOG S: -4.24
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 7