N-{[3-methyl-7-(4-phenylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 691423
• Molecular Formular: C27H24N4O2S
• Molecular Mass: 468.57006
• Monoisotopic Mass: 468.16199703
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C27H24N4O2S/c1-18-24(14-30-26(32)25-15-28-17-34-25)23-11-12-31(16-22(23)13-29-18)27(33)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,13,15,17H,11-12,14,16H2,1H3,(H,30,32)
• InChIKey: CKLMPSSYIJRLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(4-phenylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[3-methyl-7-(4-phenylbenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-{[7-(4-biphenylylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.540189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0157454
• LogD (pH = 7.4): 3.183869
• Log P: 3.1865447
• Molar Refractivity: 134.003 cm^3
• Polarizability: 51.409832 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -6.9
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5