N3-(1-benzothiophen-2-ylmethyl)-N5-ethyl-N3-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 595387
• Molecular Formular: C27H27N3O3S
• Molecular Mass: 473.58658
• Monoisotopic Mass: 473.17731274
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C27H27N3O3S/c1-3-28-26(32)22-17-30(14-13-19-9-5-4-6-10-19)18-23(25(22)31)27(33)29(2)16-21-15-20-11-7-8-12-24(20)34-21/h4-12,15,17-18H,3,13-14,16H2,1-2H3,(H,28,32)
• InChIKey: PVCXWHZVABGQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1-benzothiophen-2-ylmethyl)-N5-ethyl-N3-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1-benzothiophen-2-ylmethyl)-N5-ethyl-N3-methyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-N'-ethyl-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.337268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.991308
• LogD (pH = 7.4): 3.9913085
• Log P: 3.9913085
• Molar Refractivity: 135.2472 cm^3
• Polarizability: 52.363625 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -7.31
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7