4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine

• ChemBase ID: 851130
• Molecular Formular: C18H22N8OS
• Molecular Mass: 398.48528
• Monoisotopic Mass: 398.16372836
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(Cc3cnccc3)CC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N8OS/c1-2-14(12-19-3-1)13-24-4-6-25(7-5-24)17-18(26-8-10-28-11-9-26)21-16-15(20-17)22-27-23-16/h1-3,12H,4-11,13H2
• InChIKey: ZKTREKFWFDCOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC Traditional name: 4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• Synonyms: 5-[4-(3-pyridinylmethyl)-1-piperazinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.3167 cm^3
• Polarizability: 40.580082 Å^3
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.19783607
• LogD (pH = 7.4): 1.5265495
• Log P: 1.6580145

供应商提供(Chembridge)

• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 0
• Log P: 2.84
• LOG S: -1.73