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

• ChemBase ID: 529290
• Molecular Formular: C25H28N4O3S
• Molecular Mass: 464.57982
• Monoisotopic Mass: 464.18821178
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1scc(n1)c1ccccc1)C)C1CCCCC1
• InChI: InChI=1S/C25H28N4O3S/c1-26-24(31)19-13-29(18-11-7-4-8-12-18)14-20(23(19)30)25(32)28(2)15-22-27-21(16-33-22)17-9-5-3-6-10-17/h3,5-6,9-10,13-14,16,18H,4,7-8,11-12,15H2,1-2H3,(H,26,31)
• InChIKey: NOXFDUSSKGBJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1771889
• LogD (pH = 7.4): 3.177207
• Log P: 3.1772072
• Molar Refractivity: 128.3206 cm^3
• Polarizability: 50.200653 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -6.56
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6