N6-(3-methoxypropyl)-N5-methyl-N5-[3-(morpholin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 680689
• Molecular Formular: C16H27N7O3
• Molecular Mass: 365.43068
• Monoisotopic Mass: 365.21753776
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CCCN1CCOCC1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CCCN1CCOCC1)C
• InChI: InChI=1S/C16H27N7O3/c1-22(6-4-7-23-8-11-25-12-9-23)16-15(17-5-3-10-24-2)18-13-14(19-16)21-26-20-13/h3-12H2,1-2H3,(H,17,18,20)
• InChIKey: DHSKLLBQAWVFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-(3-methoxypropyl)-N5-methyl-N5-[3-(morpholin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-(3-methoxypropyl)-N5-methyl-N5-[3-(morpholin-4-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-(3-methoxypropyl)-N-methyl-N-[3-(4-morpholinyl)propyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.268206
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.2330829
• LogD (pH = 7.4): 0.061391607
• Log P: 0.18075785
• Molar Refractivity: 104.0839 cm^3
• Polarizability: 36.519398 Å^3
• Polar Surface Area: 101.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.34
• LOG S: -1.49
• Polar Surface Area: 101.67 Å^2
• Rotatable Bonds: 9