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

• ChemBase ID: 670036
• Molecular Formular: C25H25N5O3
• Molecular Mass: 443.4977
• Monoisotopic Mass: 443.19573969
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H25N5O3/c1-3-26-24(32)18-14-30(13-17-9-5-4-6-10-17)15-19(22(18)31)25(33)27-16(2)23-28-20-11-7-8-12-21(20)29-23/h4-12,14-16H,3,13H2,1-2H3,(H,26,32)(H,27,33)(H,28,29)
• InChIKey: NUONOMPDZAGDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.387946
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2891426
• LogD (pH = 7.4): 2.3970733
• Log P: 2.3986957
• Molar Refractivity: 125.2027 cm^3
• Polarizability: 48.746204 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: 1.12
• LOG S: -7.21
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 6