N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 670624
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)c2cc(=O)n(cc2)CC)CC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-2-26-12-11-17(13-20(26)27)22(28)23-14-15-7-9-16(10-8-15)21-24-18-5-3-4-6-19(18)25-21/h3-6,11-13,15-16H,2,7-10,14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: RPZJWMVDNAHXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethyl-2-oxopyridine-4-carboxamide
• Synonyms: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.40381
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8018728
• LogD (pH = 7.4): 2.3746572
• Log P: 2.3920755
• Molar Refractivity: 109.1591 cm^3
• Polarizability: 42.667274 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.63
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5