1-benzyl-N3-methyl-4-oxo-N5-(propan-2-yl)-N3-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 349006
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(Cc1cscc1)C)C
• InChI: InChI=1S/C23H25N3O3S/c1-16(2)24-22(28)19-13-26(12-17-7-5-4-6-8-17)14-20(21(19)27)23(29)25(3)11-18-9-10-30-15-18/h4-10,13-16H,11-12H2,1-3H3,(H,24,28)
• InChIKey: CYSMNFCNXKDKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-methyl-4-oxo-N5-(propan-2-yl)-N3-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N5-isopropyl-N3-methyl-4-oxo-N3-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N'-isopropyl-N-methyl-4-oxo-N-(3-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8911996
• LogD (pH = 7.4): 2.8911998
• Log P: 2.8911998
• Molar Refractivity: 118.8926 cm^3
• Polarizability: 44.929996 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -5.77
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6