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

• ChemBase ID: 862233
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: n1c2c(nc(c1N1CCN(CC1)C(C)C)NC1CCCC1)non2
• Canonical SMILES: CC(N1CCN(CC1)c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C16H25N7O/c1-11(2)22-7-9-23(10-8-22)16-15(17-12-5-3-4-6-12)18-13-14(19-16)21-24-20-13/h11-12H,3-10H2,1-2H3,(H,17,18,20)
• InChIKey: JQZWIOUXVPTQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-6-[4-(propan-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-cyclopentyl-6-(4-isopropylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-cyclopentyl-6-(4-isopropyl-1-piperazinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.544968
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.020226864
• LogD (pH = 7.4): 1.7475742
• Log P: 2.2828743
• Molar Refractivity: 97.8467 cm^3
• Polarizability: 34.344414 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.16
• LOG S: -3.25
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 3