4-{4-[2-(ethylamino)ethoxy]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 607232
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(cc1)OCCNCC)N
• Canonical SMILES: CCNCCOc1ccc(cc1)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C17H20N4O/c1-2-19-9-10-22-13-5-3-12(4-6-13)15-11-16(18)21-17-14(15)7-8-20-17/h3-8,11,19H,2,9-10H2,1H3,(H3,18,20,21)
• InChIKey: FCLGWTOIOAKIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(ethylamino)ethoxy]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-{4-[2-(ethylamino)ethoxy]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-{4-[2-(ethylamino)ethoxy]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056649
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.608083
• LogD (pH = 7.4): 0.26988277
• Log P: 2.4692876
• Molar Refractivity: 89.0265 cm^3
• Polarizability: 35.68647 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.76
• LOG S: -2.71
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6