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

• ChemBase ID: 613455
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H28N4O3/c1-18(2)30-27(34)23-17-31(15-19-8-4-3-5-9-19)16-22(25(23)32)26(33)28-13-12-20-14-29-24-11-7-6-10-21(20)24/h3-11,14,16-18,29H,12-13,15H2,1-2H3,(H,28,33)(H,30,34)
• InChIKey: RZGJKAIILCKHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017929
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2745047
• LogD (pH = 7.4): 3.2745051
• Log P: 3.2745051
• Molar Refractivity: 132.7316 cm^3
• Polarizability: 51.483456 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: 1.82
• LOG S: -8.07
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 7