8-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-4-amine

• ChemBase ID: 739057
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(c2c3c(c(N)ccn3)ccc2)c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2c(n1)[nH]cc2)c1cccc2c1nccc2N
• InChI: InChI=1S/C19H19N5O/c1-25-10-9-21-17-11-15(13-5-7-23-19(13)24-17)12-3-2-4-14-16(20)6-8-22-18(12)14/h2-8,11H,9-10H2,1H3,(H2,20,22)(H2,21,23,24)
• InChIKey: AHVPFDDCGJFPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-4-amine
• IUPAC Traditional name: 8-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-4-amine
• Synonyms: 8-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017827
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5872388
• LogD (pH = 7.4): 1.7913519
• Log P: 2.2180116
• Molar Refractivity: 100.2489 cm^3
• Polarizability: 40.112988 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.45
• LOG S: -3.98
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5