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

• ChemBase ID: 480049
• Molecular Formular: C16H16ClN3O2
• Molecular Mass: 317.77014
• Monoisotopic Mass: 317.09310445
• SMILES: c1(c2c(nc(c1)NCCO)[nH]cc2)c1c(ccc(c1)Cl)OC
• Canonical SMILES: OCCNc1cc(c2cc(Cl)ccc2OC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H16ClN3O2/c1-22-14-3-2-10(17)8-13(14)12-9-15(18-6-7-21)20-16-11(12)4-5-19-16/h2-5,8-9,21H,6-7H2,1H3,(H2,18,19,20)
• InChIKey: BBHSHQWHTJFCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909276
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3398182
• LogD (pH = 7.4): 2.6855006
• Log P: 2.69253
• Molar Refractivity: 88.144 cm^3
• Polarizability: 34.73605 Å^3
• Polar Surface Area: 70.17 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: -3.87
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 5