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

• ChemBase ID: 836071
• Molecular Formular: C16H16ClN3O
• Molecular Mass: 301.77074
• Monoisotopic Mass: 301.09818983
• SMILES: c1(c2c(nc(c1)NCCO)[nH]cc2)c1c(cc(cc1)Cl)C
• Canonical SMILES: OCCNc1cc(c2ccc(cc2C)Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H16ClN3O/c1-10-8-11(17)2-3-12(10)14-9-15(18-6-7-21)20-16-13(14)4-5-19-16/h2-5,8-9,21H,6-7H2,1H3,(H2,18,19,20)
• InChIKey: LKMUDOFHZOJXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935002
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6807656
• LogD (pH = 7.4): 3.3409781
• Log P: 3.3636224
• Molar Refractivity: 86.722 cm^3
• Polarizability: 33.993538 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.46
• LOG S: -4.36
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4