2-({4-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase ID: 667304
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2[nH]c(nc2)N)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)c2cnc([nH]2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H18N6O/c19-18-22-10-15(23-18)12-3-1-11(2-4-12)14-9-16(20-7-8-25)24-17-13(14)5-6-21-17/h1-6,9-10,25H,7-8H2,(H3,19,22,23)(H2,20,21,24)
• InChIKey: WLSQTNZUNSIKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({4-[4-(2-amino-3H-imidazol-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol
• Synonyms: 2-({4-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.627582
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.17023039
• LogD (pH = 7.4): 0.6091991
• Log P: 1.5502369
• Molar Refractivity: 99.0182 cm^3
• Polarizability: 39.297787 Å^3
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 5
• Log P: 1.28
• LOG S: -2.73
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 5