6-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 556598
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)CC)C2)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C22H24N4O2/c1-4-14-5-6-18-16(10-14)17(9-13(2)24-18)22(28)26-8-7-15-11-19(21(23)27)25(3)20(15)12-26/h5-6,9-11H,4,7-8,12H2,1-3H3,(H2,23,27)
• InChIKey: HLEXBUWCZHIPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 6-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 6-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2719586
• LogD (pH = 7.4): 2.276756
• Log P: 2.2768176
• Molar Refractivity: 109.4959 cm^3
• Polarizability: 41.834747 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.75
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 3