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

• ChemBase ID: 503259
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H29N3O3/c1-19(2)29-17-22(25(31)27-16-21-12-8-5-9-13-21)24(30)23(18-29)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: HZKCAGUWDSEVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138541
• 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: 48.116943 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: 1.92
• LOG S: -6.65
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7