5-(azepane-1-carbonyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 344369
• Molecular Formular: C27H35N5O3
• Molecular Mass: 477.5985
• Monoisotopic Mass: 477.27399001
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1nc2c(n1C)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2nc3c(n2C)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H35N5O3/c1-19(2)16-31-17-20(25(33)21(18-31)27(35)32-14-8-4-5-9-15-32)26(34)28-13-12-24-29-22-10-6-7-11-23(22)30(24)3/h6-7,10-11,17-19H,4-5,8-9,12-16H2,1-3H3,(H,28,34)
• InChIKey: LPXGMGCTMAFBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-1-isobutyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7970214
• LogD (pH = 7.4): 2.9694922
• Log P: 2.9722533
• Molar Refractivity: 136.3276 cm^3
• Polarizability: 53.078243 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -6.64
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 6