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

• ChemBase ID: 684527
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCC(c1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-5-23-21(27)18-13-25(12-15(2)3)14-19(20(18)26)22(28)24-11-16(4)17-9-7-6-8-10-17/h6-10,13-16H,5,11-12H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: SXLPNYXXFIVADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6439705
• LogD (pH = 7.4): 2.643971
• Log P: 2.643971
• Molar Refractivity: 110.8295 cm^3
• Polarizability: 42.206303 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -6.12
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6