(5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-propoxyphenyl)methanol

• ChemBase ID: 392547
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OCCC)CO)N
• Canonical SMILES: CCCOc1ccc(cc1CO)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C17H19N3O2/c1-2-7-22-15-4-3-11(8-12(15)10-21)14-9-16(18)20-17-13(14)5-6-19-17/h3-6,8-9,21H,2,7,10H2,1H3,(H3,18,19,20)
• InChIKey: QAHRPEQJEMIJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-propoxyphenyl)methanol
• IUPAC Traditional name: (5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-propoxyphenyl)methanol
• Synonyms: [5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-propoxyphenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495175
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7077662
• LogD (pH = 7.4): 2.5470889
• Log P: 2.5888636
• Molar Refractivity: 87.642 cm^3
• Polarizability: 34.73817 Å^3
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.75
• LOG S: -3.72
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 5