N5-benzyl-N6-(propan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 414975
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c12c(nc(c(n1)NC(C)C)NCc1ccccc1)non2
• Canonical SMILES: CC(Nc1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C14H16N6O/c1-9(2)16-12-11(15-8-10-6-4-3-5-7-10)17-13-14(18-12)20-21-19-13/h3-7,9H,8H2,1-2H3,(H,15,17,19)(H,16,18,20)
• InChIKey: YPHLZSHTKHMBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-benzyl-N6-(propan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-benzyl-N6-isopropyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-benzyl-N'-isopropyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.798618
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.170252
• LogD (pH = 7.4): 2.17026
• Log P: 2.1702602
• Molar Refractivity: 85.7612 cm^3
• Polarizability: 29.121511 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.85
• LOG S: -3.92
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4