N3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N5-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 480307
• Molecular Formular: C25H28ClN5O3
• Molecular Mass: 481.97452
• Monoisotopic Mass: 481.18806746
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1
• InChI: InChI=1S/C25H28ClN5O3/c26-16-6-9-20-21(10-16)30-22(29-20)12-28-25(34)19-14-31(17-7-8-17)13-18(23(19)32)24(33)27-11-15-4-2-1-3-5-15/h6,9-10,13-15,17H,1-5,7-8,11-12H2,(H,27,33)(H,28,34)(H,29,30)
• InChIKey: QRFDHOJSDGUCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N5-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-N5-(cyclohexylmethyl)-1-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N'-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090463
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.8197324
• LogD (pH = 7.4): 2.9308279
• Log P: 2.9325428
• Molar Refractivity: 129.1086 cm^3
• Polarizability: 50.62927 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: 2.5
• LOG S: -7.39
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 7