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

• ChemBase ID: 316777
• Molecular Formular: C20H23N7O3S
• Molecular Mass: 441.50672
• Monoisotopic Mass: 441.15830863
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(Cc3cc4c(OCO4)cc3)CC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N7O3S/c1-2-15-16(29-13-28-15)11-14(1)12-25-3-5-26(6-4-25)19-20(27-7-9-31-10-8-27)22-18-17(21-19)23-30-24-18/h1-2,11H,3-10,12-13H2
• InChIKey: IWRLNSGYIVSLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.109555
• LogD (pH = 7.4): 2.3855884
• Log P: 2.4989204
• Molar Refractivity: 122.2405 cm^3
• Polarizability: 43.980427 Å^3
• Polar Surface Area: 92.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.9
• LOG S: -1.91
• Polar Surface Area: 92.88 Å^2
• Rotatable Bonds: 4