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

• ChemBase ID: 787001
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c12c(nc(c(n1)NC(COC)C)NCc1ccccc1)non2
• Canonical SMILES: COCC(Nc1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C15H18N6O2/c1-10(9-22-2)17-13-12(16-8-11-6-4-3-5-7-11)18-14-15(19-13)21-23-20-14/h3-7,10H,8-9H2,1-2H3,(H,16,18,20)(H,17,19,21)
• InChIKey: VVQSFDAWCHZITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.277813
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7664548
• LogD (pH = 7.4): 1.7664764
• Log P: 1.7664768
• Molar Refractivity: 92.0561 cm^3
• Polarizability: 31.678589 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.18
• LOG S: -3.82
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6