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

• ChemBase ID: 771336
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c2c(nc(cc2)C)N)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ccc(nc2N)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17N5O/c1-9-2-3-10(14(16)19-9)12-8-13(17-6-7-21)20-15-11(12)4-5-18-15/h2-5,8,21H,6-7H2,1H3,(H2,16,19)(H2,17,18,20)
• InChIKey: FUODKODSNUNULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905898
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0089947
• LogD (pH = 7.4): 0.72046643
• Log P: 0.9253858
• Molar Refractivity: 84.3245 cm^3
• Polarizability: 32.37786 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.47
• LOG S: -2.52
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4