2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 789103
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)C)C)NCc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-14-11-18(24)19(17(23(14)2)12-15-7-3-4-8-15)20(25)22-13-16-9-5-6-10-21-16/h5-6,9-11,15H,3-4,7-8,12-13H2,1-2H3,(H,22,25)
• InChIKey: AGDFVXPJENRLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.638342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.314746
• LogD (pH = 7.4): 2.3324842
• Log P: 2.3327157
• Molar Refractivity: 100.3494 cm^3
• Polarizability: 37.52599 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -4.83
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5