1-(2-{[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)piperidin-2-one

• ChemBase ID: 494899
• Molecular Formular: C15H21N7O2S
• Molecular Mass: 363.43794
• Monoisotopic Mass: 363.14774395
• SMILES: c12nc(c(nc1non2)NCCN1C(=O)CCCC1)N1CCSCC1
• Canonical SMILES: O=C1CCCCN1CCNc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C15H21N7O2S/c23-11-3-1-2-5-21(11)6-4-16-14-15(22-7-9-25-10-8-22)18-13-12(17-14)19-24-20-13/h1-10H2,(H,16,17,19)
• InChIKey: XRKIMXOBTBYSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)piperidin-2-one
• Synonyms: 1-(2-{[6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}ethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.515701
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.585939
• LogD (pH = 7.4): 0.58593905
• Log P: 0.58593905
• Molar Refractivity: 101.3627 cm^3
• Polarizability: 35.331444 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.63
• LOG S: -2.86
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5