N3-butyl-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 665103
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C27H32N4O3/c1-4-5-15-30(3)27(34)24-19-31(16-13-22-8-6-7-14-28-22)18-23(25(24)32)26(33)29-17-21-11-9-20(2)10-12-21/h6-12,14,18-19H,4-5,13,15-17H2,1-3H3,(H,29,33)
• InChIKey: LVUPYIKTJTUJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-butyl-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-butyl-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-butyl-N-methyl-N'-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2430768
• LogD (pH = 7.4): 3.2750826
• Log P: 3.2755077
• Molar Refractivity: 133.5545 cm^3
• Polarizability: 50.746227 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -7.11
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8