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

• ChemBase ID: 679728
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(O)ccc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2cccc(c2)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H17N3O2/c1-21-8-7-17-15-10-14(11-3-2-4-12(20)9-11)13-5-6-18-16(13)19-15/h2-6,9-10,20H,7-8H2,1H3,(H2,17,18,19)
• InChIKey: SAOYMOZOLIWAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789711
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9770949
• LogD (pH = 7.4): 2.5661042
• Log P: 2.5857177
• Molar Refractivity: 83.6081 cm^3
• Polarizability: 32.90211 Å^3
• Polar Surface Area: 70.17 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: 2.05
• LOG S: -2.44
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 5