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

• ChemBase ID: 627462
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: n1c2c(nc(c1N1CCOCC1)NC(Cc1sccc1)C)non2
• Canonical SMILES: CC(Nc1nc2nonc2nc1N1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C15H18N6O2S/c1-10(9-11-3-2-8-24-11)16-14-15(21-4-6-22-7-5-21)18-13-12(17-14)19-23-20-13/h2-3,8,10H,4-7,9H2,1H3,(H,16,17,19)
• InChIKey: DJNJHGMBBJSHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)-N-[1-(thiophen-2-yl)propan-2-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-(morpholin-4-yl)-N-[1-(thiophen-2-yl)propan-2-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[1-methyl-2-(2-thienyl)ethyl]-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.414585
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.43176
• LogD (pH = 7.4): 2.43176
• Log P: 2.43176
• Molar Refractivity: 96.0772 cm^3
• Polarizability: 33.28435 Å^3
• Polar Surface Area: 89.2 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: 4.33
• LOG S: -3.38
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 5