1-(cyclopropylmethyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine

• ChemBase ID: 355220
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(CC3CC3)CC1)non2
• Canonical SMILES: C1CCN(C1)c1nc2nonc2nc1N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C16H23N7O/c1-2-6-22(5-1)15-16(18-14-13(17-15)19-24-20-14)23-9-7-21(8-10-23)11-12-3-4-12/h12H,1-11H2
• InChIKey: XRTQKVXIGSOUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.46927968
• LogD (pH = 7.4): 1.2922616
• Log P: 1.9764298
• Molar Refractivity: 95.9839 cm^3
• Polarizability: 33.6274 Å^3
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.34
• LOG S: -2.19
• Polar Surface Area: 74.42 Å^2
• Rotatable Bonds: 4