N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 666503
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1c(C)cc(n(c1=O)C)C)c([nH]2)C
• InChI: InChI=1S/C21H22N4O2/c1-12-9-13(2)25(4)21(27)19(12)20(26)23-8-7-16-14(3)24-18-6-5-15(11-22)10-17(16)18/h5-6,9-10,24H,7-8H2,1-4H3,(H,23,26)
• InChIKey: XIGZZHVFMNUUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8575021
• LogD (pH = 7.4): 1.8575023
• Log P: 1.8575023
• Molar Refractivity: 107.1617 cm^3
• Polarizability: 40.587757 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.93
• Polar Surface Area: 90.68 Å^2
• Rotatable Bonds: 4