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

• ChemBase ID: 350557
• Molecular Formular: C28H26N4O3S
• Molecular Mass: 498.59604
• Monoisotopic Mass: 498.17256171
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1nc(sc1)Cc1ccccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C28H26N4O3S/c33-26-23(27(34)29-14-22-18-36-25(30-22)13-19-7-3-1-4-8-19)16-32(15-20-9-5-2-6-10-20)17-24(26)28(35)31-21-11-12-21/h1-10,16-18,21H,11-15H2,(H,29,34)(H,31,35)
• InChIKey: ZJWTXMPAYRUZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.340964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.276531
• LogD (pH = 7.4): 3.2769272
• Log P: 3.2769327
• Molar Refractivity: 138.7827 cm^3
• Polarizability: 52.836628 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -6.98
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 9