1-(butan-2-yl)-N3-butyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 470766
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC=C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCC=C)C(CC)C
• InChI: InChI=1S/C18H27N3O3/c1-5-8-10-20-18(24)15-12-21(13(4)7-3)11-14(16(15)22)17(23)19-9-6-2/h6,11-13H,2,5,7-10H2,1,3-4H3,(H,19,23)(H,20,24)
• InChIKey: IVBRYHWDDFVLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-N3-butyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-butyl-4-oxo-N5-(prop-2-en-1-yl)-1-(sec-butyl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-N'-butyl-1-sec-butyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0158064
• LogD (pH = 7.4): 2.015807
• Log P: 2.015807
• Molar Refractivity: 95.2252 cm^3
• Polarizability: 36.062237 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -5.22
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6