N3,N5-dimethyl-4-oxo-1,N3-bis(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 611335
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H27N3O3/c1-26-24(30)21-17-28(16-14-20-11-7-4-8-12-20)18-22(23(21)29)25(31)27(2)15-13-19-9-5-3-6-10-19/h3-12,17-18H,13-16H2,1-2H3,(H,26,30)
• InChIKey: NJHXRRHEQXHCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.914697
• LogD (pH = 7.4): 2.9146974
• Log P: 2.9146974
• Molar Refractivity: 122.1294 cm^3
• Polarizability: 46.19967 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: 1.22
• LOG S: -6.11
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 8