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

• ChemBase ID: 595367
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NCCc1ccccc1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-15(2)10-12-24-13-17(20(26)22-3)19(25)18(14-24)21(27)23-11-9-16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: HQSAQKOHCVEWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2888048
• LogD (pH = 7.4): 2.288805
• Log P: 2.288805
• Molar Refractivity: 106.2873 cm^3
• Polarizability: 40.366158 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -6.11
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7