2-{[4-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

• ChemBase ID: 594484
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OC)OC)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(c(c2)OC)OC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19N3O3/c1-22-14-4-3-11(9-15(14)23-2)13-10-16(18-7-8-21)20-17-12(13)5-6-19-17/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20)
• InChIKey: ZJUBTNPFZPCNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.936314
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2463697
• LogD (pH = 7.4): 1.9080559
• Log P: 1.9308139
• Molar Refractivity: 89.8024 cm^3
• Polarizability: 35.398746 Å^3
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.92
• LOG S: -3.12
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 6