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

• ChemBase ID: 457667
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NCCc1ncccc1
• Canonical SMILES: CCc1c(C(=O)NCCc2ccccn2)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C21H23N3O2S/c1-3-18-20(21(26)23-11-9-16-7-4-5-10-22-16)19(25)13-15(2)24(18)14-17-8-6-12-27-17/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H,23,26)
• InChIKey: SQWVZTUBNULZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0566845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0060866
• LogD (pH = 7.4): 3.049499
• Log P: 3.0500836
• Molar Refractivity: 110.0019 cm^3
• Polarizability: 40.978344 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -5.45
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6