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

• ChemBase ID: 446012
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCc1ccccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(n1cc(C(=O)NCCCc2ccccc2)c(=O)c(c1)C(=O)N(CC(C)C)C)C
• InChI: InChI=1S/C24H33N3O3/c1-17(2)14-26(5)24(30)21-16-27(18(3)4)15-20(22(21)28)23(29)25-13-9-12-19-10-7-6-8-11-19/h6-8,10-11,15-18H,9,12-14H2,1-5H3,(H,25,29)
• InChIKey: ZAZLVJLWOKXAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.363817
• LogD (pH = 7.4): 3.363818
• Log P: 3.363818
• Molar Refractivity: 120.2744 cm^3
• Polarizability: 45.889477 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -6.31
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7