1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 322327
• Molecular Formular: C23H26N4O3S
• Molecular Mass: 438.54254
• Monoisotopic Mass: 438.17256171
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1scc(n1)c1ccccc1)C(CC)C
• InChI: InChI=1S/C23H26N4O3S/c1-4-15(3)27-12-17(22(29)24-5-2)21(28)18(13-27)23(30)25-11-20-26-19(14-31-20)16-9-7-6-8-10-16/h6-10,12-15H,4-5,11H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: SWSVJMICMCYWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-ethyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(sec-butyl)pyridine-3,5-dicarboxamide
• Synonyms: 1-sec-butyl-N-ethyl-4-oxo-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8069553
• LogD (pH = 7.4): 2.8069732
• Log P: 2.806974
• Molar Refractivity: 120.8497 cm^3
• Polarizability: 47.246483 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -6.96
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6