N3-methyl-4-oxo-1-(2-phenylethyl)-N5-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 529968
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCc1sccc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cccs1
• InChI: InChI=1S/C21H21N3O3S/c1-22-20(26)17-13-24(10-9-15-6-3-2-4-7-15)14-18(19(17)25)21(27)23-12-16-8-5-11-28-16/h2-8,11,13-14H,9-10,12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: DNBJSMWBMZYWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-methyl-4-oxo-1-(2-phenylethyl)-N5-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-methyl-4-oxo-1-(2-phenylethyl)-N5-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-methyl-4-oxo-1-(2-phenylethyl)-N'-(2-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3152413
• LogD (pH = 7.4): 2.3152413
• Log P: 2.3152416
• Molar Refractivity: 109.3676 cm^3
• Polarizability: 41.18416 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -6.38
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7