N6-[(1R)-1-(3-methoxyphenyl)ethyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 400697
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c12nc(c(nc1non2)N[C@@H](c1cc(OC)ccc1)C)N(C)C
• Canonical SMILES: COc1cccc(c1)[C@H](Nc1nc2nonc2nc1N(C)C)C
• InChI: InChI=1S/C15H18N6O2/c1-9(10-6-5-7-11(8-10)22-4)16-14-15(21(2)3)18-13-12(17-14)19-23-20-13/h5-9H,1-4H3,(H,16,17,19)/t9-/m1/s1
• InChIKey: NGFZMRCTUOVBNT-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.216963
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2910466
• LogD (pH = 7.4): 2.2910466
• Log P: 2.2910466
• Molar Refractivity: 91.7106 cm^3
• Polarizability: 31.661613 Å^3
• Polar Surface Area: 89.2 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: 4.3
• LOG S: -3.41
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 3