1-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase ID: 540392
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: CCn1cc(C(=O)NCc2cccnc2n2cncc2)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C21H20N6O2/c1-3-26-12-17(18(28)16-7-6-14(2)25-20(16)26)21(29)24-11-15-5-4-8-23-19(15)27-10-9-22-13-27/h4-10,12-13H,3,11H2,1-2H3,(H,24,29)
• InChIKey: HBGYRXQRGDNMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
• Synonyms: 1-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610189
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.002243
• LogD (pH = 7.4): 1.494457
• Log P: 1.5192249
• Molar Refractivity: 120.261 cm^3
• Polarizability: 40.63581 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.48
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 5