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

• ChemBase ID: 848143
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: S(=O)(=O)(c1ccc(c2c3c(nc(c2)NCCO)[nH]cc3)cc1)C
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)S(=O)(=O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H17N3O3S/c1-23(21,22)12-4-2-11(3-5-12)14-10-15(17-8-9-20)19-16-13(14)6-7-18-16/h2-7,10,20H,8-9H2,1H3,(H2,17,18,19)
• InChIKey: AKTNSYTWURRIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93599
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.56370574
• LogD (pH = 7.4): 1.0730737
• Log P: 1.086465
• Molar Refractivity: 90.8796 cm^3
• Polarizability: 36.335957 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.6
• LOG S: -2.13
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5