N-(3-methoxypropyl)-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 742460
• Molecular Formular: C17H23N7O2S
• Molecular Mass: 389.47522
• Monoisotopic Mass: 389.16339401
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H23N7O2S/c1-25-10-3-5-18-16-17(20-15-14(19-16)21-26-22-15)24-8-6-23(7-9-24)12-13-4-2-11-27-13/h2,4,11H,3,5-10,12H2,1H3,(H,18,19,21)
• InChIKey: GYSKNHGNVAIBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-(3-methoxypropyl)-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-(3-methoxypropyl)-6-[4-(2-thienylmethyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.231503
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.17663372
• LogD (pH = 7.4): 1.4566427
• Log P: 1.8051281
• Molar Refractivity: 109.6775 cm^3
• Polarizability: 38.542484 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.5
• LOG S: -3.24
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7