1-benzyl-N3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 824421
• Molecular Formular: C26H27N5O3
• Molecular Mass: 457.52428
• Monoisotopic Mass: 457.21138975
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1nc2n(c1)cc(cc2)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C26H27N5O3/c1-17(2)28-26(34)22-16-30(13-19-7-5-4-6-8-19)15-21(24(22)32)25(33)27-11-20-14-31-12-18(3)9-10-23(31)29-20/h4-10,12,14-17H,11,13H2,1-3H3,(H,27,33)(H,28,34)
• InChIKey: YYBGUQBVQCPZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-isopropyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-isopropyl-N'-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.547256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5302824
• LogD (pH = 7.4): 2.241025
• Log P: 2.2682788
• Molar Refractivity: 131.2875 cm^3
• Polarizability: 49.15397 Å^3
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -7.13
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 6