1-benzyl-N3-cyclopropyl-N5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 555905
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H25N3O3/c30-24-22(25(31)27-20-10-11-20)15-29(14-17-6-2-1-3-7-17)16-23(24)26(32)28-21-12-18-8-4-5-9-19(18)13-21/h1-9,15-16,20-21H,10-14H2,(H,27,31)(H,28,32)
• InChIKey: PYMDQBZKSSQPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-cyclopropyl-N5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-cyclopropyl-N5-(2,3-dihydro-1H-inden-2-yl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-cyclopropyl-N'-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9675798
• LogD (pH = 7.4): 2.9675803
• Log P: 2.9675803
• Molar Refractivity: 122.6687 cm^3
• Polarizability: 46.65481 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -7.33
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6