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

• ChemBase ID: 765296
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: c12nc(c(nc1non2)NCC(c1sccc1)OC)N1CCOCC1
• Canonical SMILES: COC(c1cccs1)CNc1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C15H18N6O3S/c1-22-10(11-3-2-8-25-11)9-16-14-15(21-4-6-23-7-5-21)18-13-12(17-14)19-24-20-13/h2-3,8,10H,4-7,9H2,1H3,(H,16,17,19)
• InChIKey: DVSZKDZXPRVTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.435848
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7393154
• LogD (pH = 7.4): 1.7393154
• Log P: 1.7393154
• Molar Refractivity: 97.5067 cm^3
• Polarizability: 34.105495 Å^3
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.53
• LOG S: -3.39
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 5