N6-[furan-2-yl(phenyl)methyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 786488
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c12nc(c(nc1non2)NC(c1occc1)c1ccccc1)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NC(c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C17H16N6O2/c1-23(2)17-16(19-14-15(20-17)22-25-21-14)18-13(12-9-6-10-24-12)11-7-4-3-5-8-11/h3-10,13H,1-2H3,(H,18,19,21)
• InChIKey: CEOMOBSASDXVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-[furan-2-yl(phenyl)methyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-[furan-2-yl(phenyl)methyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-[2-furyl(phenyl)methyl]-N,N-dimethyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9455385
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8766298
• LogD (pH = 7.4): 2.8766296
• Log P: 2.8766298
• Molar Refractivity: 97.5023 cm^3
• Polarizability: 33.75298 Å^3
• Polar Surface Area: 93.11 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: 4.6
• LOG S: -4.17
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4