N5,N5-dimethyl-N6-[3-(pyridin-3-yloxy)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 320212
• Molecular Formular: C14H17N7O2
• Molecular Mass: 315.33048
• Monoisotopic Mass: 315.14437282
• SMILES: c12nc(c(nc1non2)NCCCOc1cnccc1)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCCCOc1cccnc1)C
• InChI: InChI=1S/C14H17N7O2/c1-21(2)14-13(17-11-12(18-14)20-23-19-11)16-7-4-8-22-10-5-3-6-15-9-10/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,17,19)
• InChIKey: NNXNEIDEMNHUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5,N5-dimethyl-N6-[3-(pyridin-3-yloxy)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5,N5-dimethyl-N6-[3-(pyridin-3-yloxy)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N,N-dimethyl-N'-[3-(3-pyridinyloxy)propyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.288637
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.7241488
• LogD (pH = 7.4): 0.7930343
• Log P: 0.7940067
• Molar Refractivity: 89.4767 cm^3
• Polarizability: 30.809956 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.85
• LOG S: -2.92
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 6