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

• ChemBase ID: 613870
• Molecular Formular: C23H26N4O3S2
• Molecular Mass: 470.60754
• Monoisotopic Mass: 470.14463271
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1csc(n1)c1cccs1)C)C1CCCCC1
• InChI: InChI=1S/C23H26N4O3S2/c1-24-21(29)17-12-27(16-7-4-3-5-8-16)13-18(20(17)28)23(30)26(2)11-15-14-32-22(25-15)19-9-6-10-31-19/h6,9-10,12-14,16H,3-5,7-8,11H2,1-2H3,(H,24,29)
• InChIKey: KIFNVMKCIIZCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.954329
• LogD (pH = 7.4): 2.954355
• Log P: 2.9543552
• Molar Refractivity: 135.6987 cm^3
• Polarizability: 48.245583 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: 1.57
• LOG S: -5.88
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6