N3-(1H-1,3-benzodiazol-2-ylmethyl)-N3-methyl-N5-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 629147
• 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)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N(Cc1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C25H33N5O3/c1-16(2)10-11-26-24(32)18-13-30(12-17(3)4)14-19(23(18)31)25(33)29(5)15-22-27-20-8-6-7-9-21(20)28-22/h6-9,13-14,16-17H,10-12,15H2,1-5H3,(H,26,32)(H,27,28)
• InChIKey: LKOYECMZUVZGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7031145
• LogD (pH = 7.4): 2.825682
• Log P: 2.8275478
• Molar Refractivity: 128.4107 cm^3
• Polarizability: 50.20336 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -6.77
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 7