N5-[(1R)-1-(4-methoxyphenyl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 514608
• Molecular Formular: C24H33N3O4
• Molecular Mass: 427.53652
• Monoisotopic Mass: 427.24710655
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)N[C@@H](c1ccc(cc1)OC)C)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cn(cc(c1=O)C(=O)N(CC(C)C)C)C(C)C)C
• InChI: InChI=1S/C24H33N3O4/c1-15(2)12-26(6)24(30)21-14-27(16(3)4)13-20(22(21)28)23(29)25-17(5)18-8-10-19(31-7)11-9-18/h8-11,13-17H,12H2,1-7H3,(H,25,29)/t17-/m1/s1
• InChIKey: FQCOMHSBXJIJAZ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-[(1R)-1-(4-methoxyphenyl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-isopropyl-N5-[(1R)-1-(4-methoxyphenyl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-isobutyl-1-isopropyl-N'-[(1R)-1-(4-methoxyphenyl)ethyl]-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.889491
• LogD (pH = 7.4): 2.8894918
• Log P: 2.8894918
• Molar Refractivity: 121.8004 cm^3
• Polarizability: 46.56719 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -5.39
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5