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

• ChemBase ID: 547312
• Molecular Formular: C28H26N4O3S
• Molecular Mass: 498.59604
• Monoisotopic Mass: 498.17256171
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C28H26N4O3S/c1-31(17-25-30-24(18-36-25)20-10-6-3-7-11-20)28(35)23-16-32(14-19-8-4-2-5-9-19)15-22(26(23)33)27(34)29-21-12-13-21/h2-11,15-16,18,21H,12-14,17H2,1H3,(H,29,34)
• InChIKey: WAGJPQQITUQJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.567956
• LogD (pH = 7.4): 3.567974
• Log P: 3.5679743
• Molar Refractivity: 139.1302 cm^3
• Polarizability: 54.26616 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: 1.57
• LOG S: -7.18
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8