6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 489831
• Molecular Formular: C17H14N4O
• Molecular Mass: 290.31926
• Monoisotopic Mass: 290.11676109
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(cc(=O)[nH]c2cc1)C)N
• Canonical SMILES: Nc1cc(c2ccc3c(c2)c(C)cc(=O)[nH]3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H14N4O/c1-9-6-16(22)20-14-3-2-10(7-12(9)14)13-8-15(18)21-17-11(13)4-5-19-17/h2-8H,1H3,(H,20,22)(H3,18,19,21)
• InChIKey: CHMTYLWVSXSVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methyl-1H-quinolin-2-one
• Synonyms: 6-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74235
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.732745
• LogD (pH = 7.4): 2.5226612
• Log P: 2.5578456
• Molar Refractivity: 88.5935 cm^3
• Polarizability: 33.756775 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.99
• LOG S: -3.87
• Polar Surface Area: 87.56 Å^2
• Rotatable Bonds: 1