4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-methoxyphenol

• ChemBase ID: 700466
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)O)OC)NC1CCCC1
• Canonical SMILES: COc1cc(ccc1O)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H21N3O2/c1-24-17-10-12(6-7-16(17)23)15-11-18(21-13-4-2-3-5-13)22-19-14(15)8-9-20-19/h6-11,13,23H,2-5H2,1H3,(H2,20,21,22)
• InChIKey: XHEISVBKHVXQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-methoxyphenol
• Synonyms: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.775547
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1498625
• LogD (pH = 7.4): 3.8054576
• Log P: 3.8297238
• Molar Refractivity: 95.441 cm^3
• Polarizability: 37.68439 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.48
• LOG S: -4.53
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4