2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 739564
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: c1(c(n(c(cc1=O)C)CCCOC)CC1CCCC1)C(=O)NCCc1ncccc1
• Canonical SMILES: COCCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C24H33N3O3/c1-18-16-22(28)23(24(29)26-13-11-20-10-5-6-12-25-20)21(17-19-8-3-4-9-19)27(18)14-7-15-30-2/h5-6,10,12,16,19H,3-4,7-9,11,13-15,17H2,1-2H3,(H,26,29)
• InChIKey: WYXDBEUFAPRWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.306055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5387156
• LogD (pH = 7.4): 2.5821278
• Log P: 2.5827127
• Molar Refractivity: 120.9577 cm^3
• Polarizability: 45.587105 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -4.93
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 9