1-benzyl-N3-cyclopropyl-N5-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 655443
• Molecular Formular: C27H26N4O3
• Molecular Mass: 454.52034
• Monoisotopic Mass: 454.20049071
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N4O3/c32-25-22(26(33)28-13-12-19-14-29-24-9-5-4-8-21(19)24)16-31(15-18-6-2-1-3-7-18)17-23(25)27(34)30-20-10-11-20/h1-9,14,16-17,20,29H,10-13,15H2,(H,28,33)(H,30,34)
• InChIKey: HKDLIXGIJIDCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.933918
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9666862
• LogD (pH = 7.4): 2.9666867
• Log P: 2.9666867
• Molar Refractivity: 130.7754 cm^3
• Polarizability: 50.75077 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.33
• LOG S: -8.08
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 8