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

• ChemBase ID: 321949
• Molecular Formular: C22H33N7O2
• Molecular Mass: 427.54312
• Monoisotopic Mass: 427.26957333
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(C2C3CC4CC2CC(C3)C4)CC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C22H33N7O2/c1-30-8-2-3-23-21-22(25-20-19(24-21)26-31-27-20)29-6-4-28(5-7-29)18-16-10-14-9-15(12-16)13-17(18)11-14/h14-18H,2-13H2,1H3,(H,23,24,26)
• InChIKey: AKFZQZYILYCBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 18.231503
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.9322745
• LogD (pH = 7.4): 0.5761048
• Log P: 2.3435762
• Molar Refractivity: 123.6252 cm^3
• Polarizability: 44.633392 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 4.46
• LOG S: -4.18