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

• ChemBase ID: 836708
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)C)C)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H27N3O2/c1-16-11-22(28)23(21(27(16)2)13-17-7-3-4-8-17)24(29)26-15-18-12-19-9-5-6-10-20(19)25-14-18/h5-6,9-12,14,17H,3-4,7-8,13,15H2,1-2H3,(H,26,29)
• InChIKey: APOHTVLPROPHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.253833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6071742
• LogD (pH = 7.4): 3.6263206
• Log P: 3.626571
• Molar Refractivity: 116.9498 cm^3
• Polarizability: 45.060444 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: 2.98
• LOG S: -5.96
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5