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

• ChemBase ID: 569853
• Molecular Formular: C18H22N8OS
• Molecular Mass: 398.48528
• Monoisotopic Mass: 398.16372836
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(Cc3ncccc3)CC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H22N8OS/c1-2-4-19-14(3-1)13-24-5-7-25(8-6-24)17-18(26-9-11-28-12-10-26)21-16-15(20-17)22-27-23-16/h1-4H,5-13H2
• InChIKey: XFHQFSXEXSOYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.9688945
• LogD (pH = 7.4): 1.7134377
• Log P: 1.7394865
• Molar Refractivity: 113.7945 cm^3
• Polarizability: 40.580894 Å^3
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.84
• LOG S: -2.09
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 4