N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(cyclohexylmethyl)-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 548408
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCCc1nc2c([nH]1)cccc2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H31N5O3/c32-24-19(25(33)27-13-12-23-29-21-8-4-5-9-22(21)30-23)15-31(14-17-6-2-1-3-7-17)16-20(24)26(34)28-18-10-11-18/h4-5,8-9,15-18H,1-3,6-7,10-14H2,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: APKALZQUSFBVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(cyclohexylmethyl)-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(cyclohexylmethyl)-N5-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(cyclohexylmethyl)-N'-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805418
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3388042
• LogD (pH = 7.4): 2.561665
• Log P: 2.565511
• Molar Refractivity: 129.0032 cm^3
• Polarizability: 50.588776 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.62
• LOG S: -7.83
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 8