8-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-4-amine

• ChemBase ID: 550003
• Molecular Formular: C17H14N4
• Molecular Mass: 274.31986
• Monoisotopic Mass: 274.12184647
• SMILES: c12c(n(cc2)C)nccc1c1c2c(c(N)ccn2)ccc1
• Canonical SMILES: Nc1ccnc2c1cccc2c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H14N4/c1-21-10-7-13-11(5-8-20-17(13)21)12-3-2-4-14-15(18)6-9-19-16(12)14/h2-10H,1H3,(H2,18,19)
• InChIKey: FPMWOTGMQRJJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-4-amine
• IUPAC Traditional name: 8-{1-methylpyrrolo[2,3-b]pyridin-4-yl}quinolin-4-amine
• Synonyms: 8-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)quinolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1266354
• LogD (pH = 7.4): 1.9990612
• Log P: 2.4214275
• Molar Refractivity: 83.5948 cm^3
• Polarizability: 34.613613 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -4.64
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1