2-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}pyrazine

• ChemBase ID: 670937
• Molecular Formular: C16H19N9O
• Molecular Mass: 353.38176
• Monoisotopic Mass: 353.17125627
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(c3nccnc3)CC1)non2
• Canonical SMILES: C1CCN(C1)c1nc2nonc2nc1N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C16H19N9O/c1-2-6-24(5-1)15-16(20-14-13(19-15)21-26-22-14)25-9-7-23(8-10-25)12-11-17-3-4-18-12/h3-4,11H,1-2,5-10H2
• InChIKey: YONSGUJIBLVMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}pyrazine
• Synonyms: 5-[4-(2-pyrazinyl)-1-piperazinyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.2459778
• LogD (pH = 7.4): 1.2460841
• Log P: 1.2460855
• Molar Refractivity: 100.5401 cm^3
• Polarizability: 34.459694 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.94
• LOG S: -3.17
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 3