N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 775694
• Molecular Formular: C18H20N8OS
• Molecular Mass: 396.4694
• Monoisotopic Mass: 396.1480783
• SMILES: c12nc(c(nc1non2)NCCc1nc2c(n1C)cccc2)N1CCSCC1
• Canonical SMILES: Cn1c(CCNc2nc3nonc3nc2N2CCSCC2)nc2c1cccc2
• InChI: InChI=1S/C18H20N8OS/c1-25-13-5-3-2-4-12(13)20-14(25)6-7-19-17-18(26-8-10-28-11-9-26)22-16-15(21-17)23-27-24-16/h2-5H,6-11H2,1H3,(H,19,21,23)
• InChIKey: MMDXTWGBUUGPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.935965
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6909848
• LogD (pH = 7.4): 2.1996577
• Log P: 2.2134151
• Molar Refractivity: 114.0223 cm^3
• Polarizability: 41.128426 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.58
• LOG S: -5.28
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 5