6-(morpholin-4-yl)-N-(quinolin-6-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 496266
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: c12nc(c(nc1non2)NCc1cc2c(nccc2)cc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C18H17N7O2/c1-2-13-10-12(3-4-14(13)19-5-1)11-20-17-18(25-6-8-26-9-7-25)22-16-15(21-17)23-27-24-16/h1-5,10H,6-9,11H2,(H,20,21,23)
• InChIKey: LMZFLOPTVQWWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)-N-(quinolin-6-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-(morpholin-4-yl)-N-(quinolin-6-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(4-morpholinyl)-N-(6-quinolinylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.70739
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.9349527
• LogD (pH = 7.4): 1.9708182
• Log P: 1.9712971
• Molar Refractivity: 103.8244 cm^3
• Polarizability: 37.528008 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.62
• LOG S: -4.2
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 4