5-cyano-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 561876
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cc(C#N)c(=O)[nH]c1C)C
• InChI: InChI=1S/C21H22N4O2/c1-5-18-12(3)16-7-11(2)6-15(19(16)25-18)10-23-21(27)17-8-14(9-22)20(26)24-13(17)4/h6-8,25H,5,10H2,1-4H3,(H,23,27)(H,24,26)
• InChIKey: JPZGJBOLTQBZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-cyano-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-cyano-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.876083
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4389246
• LogD (pH = 7.4): 1.9573272
• Log P: 2.4547422
• Molar Refractivity: 107.0913 cm^3
• Polarizability: 40.27821 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.27
• LOG S: -4.05
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 4