6-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 345117
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(cc2c1CN(Cc1nc3c(c(c1)O)cc(cc3C)C)CC2)C(=O)N)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C21H24N4O2/c1-12-6-13(2)20-16(7-12)19(26)9-15(23-20)10-25-5-4-14-8-17(21(22)27)24(3)18(14)11-25/h6-9H,4-5,10-11H2,1-3H3,(H2,22,27)(H,23,26)
• InChIKey: TVGILLVUTQURAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 6-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 6-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.53634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1954978
• LogD (pH = 7.4): 2.6256568
• Log P: 2.6356108
• Molar Refractivity: 106.4742 cm^3
• Polarizability: 41.0542 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.32
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 3