4-{6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine

• ChemBase ID: 578554
• Molecular Formular: C19H30N8OS
• Molecular Mass: 418.5595
• Monoisotopic Mass: 418.22632862
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(N3CCN(CC3)CC)CC1)non2
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C19H30N8OS/c1-2-24-7-9-25(10-8-24)15-3-5-26(6-4-15)18-19(27-11-13-29-14-12-27)21-17-16(20-18)22-28-23-17/h15H,2-14H2,1H3
• InChIKey: HBUGOTAWNXENNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC Traditional name: 4-{6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• Synonyms: 5-[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.4898249
• LogD (pH = 7.4): 0.21834679
• Log P: 1.534828
• Molar Refractivity: 122.0607 cm^3
• Polarizability: 43.72481 Å^3
• Polar Surface Area: 77.66 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: 2.87
• LOG S: -1.37
• Polar Surface Area: 77.66 Å^2
• Rotatable Bonds: 3