1-(cyclohexylmethyl)-N-cyclopropyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 560582
• Molecular Formular: C27H35N5O3
• Molecular Mass: 477.5985
• Monoisotopic Mass: 477.27399001
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C27H35N5O3/c1-19-6-5-9-24(28-19)31-12-14-32(15-13-31)27(35)23-18-30(16-20-7-3-2-4-8-20)17-22(25(23)33)26(34)29-21-10-11-21/h5-6,9,17-18,20-21H,2-4,7-8,10-16H2,1H3,(H,29,34)
• InChIKey: REQFHFJQJQLVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-cyclopropyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-cyclopropyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-cyclopropyl-5-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.204179
• LogD (pH = 7.4): 2.5092082
• Log P: 2.7146716
• Molar Refractivity: 135.6471 cm^3
• Polarizability: 51.248898 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -6.88
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6