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

• ChemBase ID: 456912
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c2c(nc(c1)NCCN(C)C)[nH]cc2)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1cc(NCCN(C)C)nc2c1cc[nH]2
• InChI: InChI=1S/C18H22N4O/c1-22(2)10-9-19-17-11-16(15-7-8-20-18(15)21-17)14-6-4-3-5-13(14)12-23/h3-8,11,23H,9-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: FEDSVXILTBZXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.002101
• LogD (pH = 7.4): 0.76921886
• Log P: 2.1875532
• Molar Refractivity: 95.4187 cm^3
• Polarizability: 37.47157 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