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

• ChemBase ID: 708635
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: c1(c2c(nc(c1)NCCO)[nH]cc2)c1c(cccc1C)C
• Canonical SMILES: OCCNc1cc(c2c(C)cccc2C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19N3O/c1-11-4-3-5-12(2)16(11)14-10-15(18-8-9-21)20-17-13(14)6-7-19-17/h3-7,10,21H,8-9H2,1-2H3,(H2,18,19,20)
• InChIKey: UGCXHJOJDBAIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932721
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5688028
• LogD (pH = 7.4): 3.2487848
• Log P: 3.2729993
• Molar Refractivity: 86.9584 cm^3
• Polarizability: 33.94903 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.35
• LOG S: -4.11
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4