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

• ChemBase ID: 492707
• Molecular Formular: C25H24N4O3S2
• Molecular Mass: 492.61306
• Monoisotopic Mass: 492.12898265
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C25H24N4O3S2/c1-3-26-23(31)19-14-29(12-17-8-5-4-6-9-17)15-20(22(19)30)25(32)28(2)13-18-16-34-24(27-18)21-10-7-11-33-21/h4-11,14-16H,3,12-13H2,1-2H3,(H,26,31)
• InChIKey: XQBVFSZUKCGVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2363396
• LogD (pH = 7.4): 3.2363656
• Log P: 3.2363658
• Molar Refractivity: 144.0457 cm^3
• Polarizability: 51.17652 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: 1.64
• LOG S: -5.88
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7