N-(3-ethoxypropyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 490243
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCCCOCC)CCc1ccccc1
• Canonical SMILES: CCOCCCNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C26H31N3O3/c1-3-32-17-9-16-28-26(31)25-23(14-13-21-10-5-4-6-11-21)29(20(2)18-24(25)30)19-22-12-7-8-15-27-22/h4-8,10-12,15,18H,3,9,13-14,16-17,19H2,1-2H3,(H,28,31)
• InChIKey: VRFYMIREZUETSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.310843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.106512
• LogD (pH = 7.4): 3.123658
• Log P: 3.1238813
• Molar Refractivity: 129.1535 cm^3
• Polarizability: 48.467125 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -6.23
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 9