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

• ChemBase ID: 736080
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c12nc(c(nc1non2)NCc1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)CNc1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C14H16N6O/c1-9-5-4-6-10(7-9)8-15-13-14(20(2)3)17-12-11(16-13)18-21-19-12/h4-7H,8H2,1-3H3,(H,15,16,18)
• InChIKey: PZQLLGLFPYBDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.769266
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5455644
• LogD (pH = 7.4): 2.5455644
• Log P: 2.5455644
• Molar Refractivity: 85.8698 cm^3
• Polarizability: 29.046339 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.57
• LOG S: -3.77
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 3