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

• ChemBase ID: 653794
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N)ccn1)NCCO
• Canonical SMILES: OCCNc1cc(c2nccc(c2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H15N5O/c15-9-1-3-16-12(7-9)11-8-13(17-5-6-20)19-14-10(11)2-4-18-14/h1-4,7-8,20H,5-6H2,(H2,15,16)(H2,17,18,19)
• InChIKey: KTGFGZDCDXMYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.768883
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.92154825
• LogD (pH = 7.4): -0.04221018
• Log P: 0.5854084
• Molar Refractivity: 79.0475 cm^3
• Polarizability: 30.61392 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: 0.34
• LOG S: -1.46
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4