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

• ChemBase ID: 476469
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c12nc(cc(c1cc[nH]2)c1cnc(N)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(nc2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H15N5O/c15-12-2-1-9(8-18-12)11-7-13(16-5-6-20)19-14-10(11)3-4-17-14/h1-4,7-8,20H,5-6H2,(H2,15,18)(H2,16,17,19)
• InChIKey: XYLIEMDEVUXJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.922384
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.32077464
• LogD (pH = 7.4): 0.7475667
• Log P: 0.7940156
• Molar Refractivity: 79.733 cm^3
• Polarizability: 30.609041 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: 1.1
• LOG S: -2.1
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4