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

• ChemBase ID: 336584
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(nc(on1)c1nccnc1)c1c2c(CN(C(=O)CCC)CC2)cnc1C
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cnccn1)C
• InChI: InChI=1S/C19H20N6O2/c1-3-4-16(26)25-8-5-14-13(11-25)9-22-12(2)17(14)18-23-19(27-24-18)15-10-20-6-7-21-15/h6-7,9-10H,3-5,8,11H2,1-2H3
• InChIKey: PGQDSZZXLDDQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methyl-5-[5-(pyrazin-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}butan-1-one
• IUPAC Traditional name: 1-{6-methyl-5-[5-(pyrazin-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}butan-1-one
• Synonyms: 2-butyryl-6-methyl-5-[5-(2-pyrazinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.409733
• LogD (pH = 7.4): 1.4327111
• Log P: 1.4330126
• Molar Refractivity: 120.287 cm^3
• Polarizability: 38.468163 Å^3
• Polar Surface Area: 97.9 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: -0.14
• LOG S: -3.04
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4