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

• ChemBase ID: 581804
• Molecular Formular: C27H25N3O3S
• Molecular Mass: 471.5707
• Monoisotopic Mass: 471.16166268
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C27H25N3O3S/c1-29(15-21-13-19-9-5-6-10-24(19)34-21)27(33)23-17-30(14-18-7-3-2-4-8-18)16-22(25(23)31)26(32)28-20-11-12-20/h2-10,13,16-17,20H,11-12,14-15H2,1H3,(H,28,32)
• InChIKey: IMDLNNNIFHXEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8114033
• LogD (pH = 7.4): 3.8114038
• Log P: 3.8114038
• Molar Refractivity: 132.9548 cm^3
• Polarizability: 51.70795 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: 2.16
• LOG S: -7.08
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7