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

• ChemBase ID: 523652
• Molecular Formular: C16H19FN6O2
• Molecular Mass: 346.3594632
• Monoisotopic Mass: 346.1553521
• SMILES: c12nc(c(nc1non2)NCCCOC)N(Cc1ccc(F)cc1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN6O2/c1-23(10-11-4-6-12(17)7-5-11)16-15(18-8-3-9-24-2)19-13-14(20-16)22-25-21-13/h4-7H,3,8-10H2,1-2H3,(H,18,19,21)
• InChIKey: DJOGZVBRIJESFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.238922
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.187829
• LogD (pH = 7.4): 2.187829
• Log P: 2.187829
• Molar Refractivity: 96.9539 cm^3
• Polarizability: 33.25103 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.75
• LOG S: -3.75
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 7