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

• ChemBase ID: 452221
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nc(on1)C1N(C)CCCC1)c1c2c(CN(C(=O)CCC)CC2)cnc1C
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCCCN1C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-7-18(27)26-11-9-16-15(13-26)12-22-14(2)19(16)20-23-21(28-24-20)17-8-5-6-10-25(17)3/h12,17H,4-11,13H2,1-3H3
• InChIKey: GZXKHSZUIAWRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methyl-5-[5-(1-methylpiperidin-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-(1-methylpiperidin-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-(1-methyl-2-piperidinyl)-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): 0.5527752
• LogD (pH = 7.4): 2.195054
• Log P: 2.530482
• Molar Refractivity: 119.6282 cm^3
• Polarizability: 41.79914 Å^3
• Polar Surface Area: 75.36 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: 0.96
• LOG S: -2.82
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4