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

• ChemBase ID: 337639
• Molecular Formular: C27H26N4O3S
• Molecular Mass: 486.58534
• Monoisotopic Mass: 486.17256171
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C27H26N4O3S/c1-3-28-26(33)21-15-31(14-19-10-6-4-7-11-19)16-22(25(21)32)27(34)30(2)17-24-29-23(18-35-24)20-12-8-5-9-13-20/h4-13,15-16,18H,3,14,17H2,1-2H3,(H,28,33)
• InChIKey: PMEHEYNFZQQEGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4591994
• LogD (pH = 7.4): 3.4592175
• Log P: 3.4592178
• Molar Refractivity: 136.6676 cm^3
• Polarizability: 53.15334 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -6.9
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7