1-{6-methyl-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 509007
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(nc(on1)c1cnccc1)c1c2c(CN(C(=O)CSC)CC2)cnc1C
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H19N5O2S/c1-12-17(18-22-19(26-23-18)13-4-3-6-20-8-13)15-5-7-24(16(25)11-27-2)10-14(15)9-21-12/h3-4,6,8-9H,5,7,10-11H2,1-2H3
• InChIKey: CZKTXNIKHIACSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methyl-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{6-methyl-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethanone
• Synonyms: 6-methyl-2-[(methylthio)acetyl]-5-[5-(3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7344898
• LogD (pH = 7.4): 1.761825
• Log P: 1.7621824
• Molar Refractivity: 126.0682 cm^3
• Polarizability: 40.56253 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.59
• LOG S: -2.48
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4