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

• ChemBase ID: 362727
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H31N5O3/c1-16(24-29-21-9-5-6-10-22(21)30-24)27-25(33)19-14-31(13-17-7-3-2-4-8-17)15-20(23(19)32)26(34)28-18-11-12-18/h5-6,9-10,14-18H,2-4,7-8,11-13H2,1H3,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: GGWZQEJMRUJQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.389812
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7877092
• LogD (pH = 7.4): 2.8956404
• Log P: 2.8972626
• Molar Refractivity: 128.7977 cm^3
• Polarizability: 50.587723 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.03
• LOG S: -7.72
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 7