6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 509662
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: n1c2c(nc(c1N1CC3N(CC1)CCC3)NCc1sccc1)non2
• Canonical SMILES: c1csc(c1)CNc1nc2nonc2nc1N1CCN2C(C1)CCC2
• InChI: InChI=1S/C16H19N7OS/c1-3-11-10-23(7-6-22(11)5-1)16-15(17-9-12-4-2-8-25-12)18-13-14(19-16)21-24-20-13/h2,4,8,11H,1,3,5-7,9-10H2,(H,17,18,20)
• InChIKey: VTNOPBKCMMIJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.197235
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.83365804
• LogD (pH = 7.4): 0.83942044
• Log P: 2.2577083
• Molar Refractivity: 100.9798 cm^3
• Polarizability: 35.266277 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: 4.17
• LOG S: -3.6
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 4