[3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol

• ChemBase ID: 848251
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(CO)ccc1)NCCN(C)C
• Canonical SMILES: OCc1cccc(c1)c1cc(NCCN(C)C)nc2c1cc[nH]2
• InChI: InChI=1S/C18H22N4O/c1-22(2)9-8-19-17-11-16(15-6-7-20-18(15)21-17)14-5-3-4-13(10-14)12-23/h3-7,10-11,23H,8-9,12H2,1-2H3,(H2,19,20,21)
• InChIKey: FBSFEQQABWLNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol
• IUPAC Traditional name: [3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol
• Synonyms: [3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.69852
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0274984
• LogD (pH = 7.4): 0.768272
• Log P: 2.1875532
• Molar Refractivity: 95.4187 cm^3
• Polarizability: 37.470127 Å^3
• Polar Surface Area: 64.18 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: 1.87
• LOG S: -2.05
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 6