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

• ChemBase ID: 406067
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C26H29N3O3/c1-19(2)27-25(31)22-17-29(16-21-12-8-5-9-13-21)18-23(24(22)30)26(32)28(3)15-14-20-10-6-4-7-11-20/h4-13,17-19H,14-16H2,1-3H3,(H,27,31)
• InChIKey: SLVXASUICAECTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.20973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3994188
• LogD (pH = 7.4): 3.399419
• Log P: 3.399419
• Molar Refractivity: 126.5418 cm^3
• Polarizability: 48.116867 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -6.4
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7