2-(1H-imidazole-5-carbonyl)-6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 837958
• Molecular Formular: C21H18N6O2
• Molecular Mass: 386.40662
• Monoisotopic Mass: 386.14912385
• SMILES: c1(nc(on1)c1ccccc1)c1c2c(CN(C(=O)c3[nH]cnc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccccc1)CCN(C2)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C21H18N6O2/c1-13-18(19-25-20(29-26-19)14-5-3-2-4-6-14)16-7-8-27(11-15(16)9-23-13)21(28)17-10-22-12-24-17/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,24)
• InChIKey: OGBLGGMJRSEWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazole-5-carbonyl)-6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 2-(3H-imidazole-4-carbonyl)-6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 2-(1H-imidazol-5-ylcarbonyl)-6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.441024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6803746
• LogD (pH = 7.4): 1.8571298
• Log P: 1.8636922
• Molar Refractivity: 129.2477 cm^3
• Polarizability: 40.907104 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -3.45
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3