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

• ChemBase ID: 369123
• Molecular Formular: C25H33N5O3
• Molecular Mass: 451.56122
• Monoisotopic Mass: 451.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H33N5O3/c1-16(2)9-11-26-24(32)18-14-30(13-17(3)4)15-19(23(18)31)25(33)27-12-10-22-28-20-7-5-6-8-21(20)29-22/h5-8,14-17H,9-13H2,1-4H3,(H,26,32)(H,27,33)(H,28,29)
• InChIKey: VPLKDDNPUYOHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805488
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6141777
• LogD (pH = 7.4): 2.8370385
• Log P: 2.8408844
• Molar Refractivity: 128.2134 cm^3
• Polarizability: 50.204243 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.06
• LOG S: -7.71
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 8