4-(quinolin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 497386
• Molecular Formular: C16H12N4
• Molecular Mass: 260.29328
• Monoisotopic Mass: 260.1061964
• SMILES: c1(c2c(nc(c1)N)[nH]cc2)c1c2c(ncc1)cccc2
• Canonical SMILES: Nc1nc2[nH]ccc2c(c1)c1ccnc2c1cccc2
• InChI: InChI=1S/C16H12N4/c17-15-9-13(12-6-8-19-16(12)20-15)10-5-7-18-14-4-2-1-3-11(10)14/h1-9H,(H3,17,19,20)
• InChIKey: XKUZGLOUCOATMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinolin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(quinolin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(4-quinolinyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1343923
• LogD (pH = 7.4): 2.772045
• Log P: 2.7922091
• Molar Refractivity: 79.0116 cm^3
• Polarizability: 32.853592 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.03
• LOG S: -4.8
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1