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

• ChemBase ID: 652804
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1(c2c(nc(c1)NCCO)[nH]cc2)c1c(N)ccnc1
• Canonical SMILES: OCCNc1cc(c2cnccc2N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H15N5O/c15-12-2-3-16-8-11(12)10-7-13(17-5-6-20)19-14-9(10)1-4-18-14/h1-4,7-8,20H,5-6H2,(H2,15,16)(H2,17,18,19)
• InChIKey: NJNAVAACYSYVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905665
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1532432
• LogD (pH = 7.4): -0.5979357
• Log P: 0.19955806
• Molar Refractivity: 79.4195 cm^3
• Polarizability: 30.60895 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: 0.66
• LOG S: -1.73
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4