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

• ChemBase ID: 424760
• Molecular Formular: C22H29N7O2
• Molecular Mass: 423.51136
• Monoisotopic Mass: 423.2382732
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H29N7O2/c1-30-14-4-9-23-21-22(25-20-19(24-21)26-31-27-20)29-12-10-28(11-13-29)18-8-7-16-5-2-3-6-17(16)15-18/h2-3,5-6,18H,4,7-15H2,1H3,(H,23,24,26)
• InChIKey: IGXTWZJCPMDLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-(3-methoxypropyl)-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-(3-methoxypropyl)-6-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): -0.013613245
• LogD (pH = 7.4): 1.7566952
• Log P: 2.7251322
• Molar Refractivity: 125.1234 cm^3
• Polarizability: 44.462135 Å^3
• Polar Surface Area: 92.44 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: 4.34
• LOG S: -4.58
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6