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

• ChemBase ID: 471986
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1nc2c(n1C)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2nc3c(n2C)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H33N5O3/c1-18(2)15-30-16-19(24(32)20(17-30)26(34)31-12-8-4-5-9-13-31)25(33)27-14-23-28-21-10-6-7-11-22(21)29(23)3/h6-7,10-11,16-18H,4-5,8-9,12-15H2,1-3H3,(H,27,33)
• InChIKey: VQHZWAMEIHYQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.271479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6408799
• LogD (pH = 7.4): 2.733903
• Log P: 2.7352405
• Molar Refractivity: 131.6282 cm^3
• Polarizability: 51.235565 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -6.11
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 5