1-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-2-(morpholin-4-yl)ethan-1-ol

• ChemBase ID: 433533
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c12c(ccn1C)c(c1ccc(C(CN3CCOCC3)O)cc1)ccn2
• Canonical SMILES: OC(c1ccc(cc1)c1ccnc2c1ccn2C)CN1CCOCC1
• InChI: InChI=1S/C20H23N3O2/c1-22-9-7-18-17(6-8-21-20(18)22)15-2-4-16(5-3-15)19(24)14-23-10-12-25-13-11-23/h2-9,19,24H,10-14H2,1H3
• InChIKey: DHAAMYWVKMYBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-2-(morpholin-4-yl)ethan-1-ol
• IUPAC Traditional name: 1-(4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)-2-(morpholin-4-yl)ethanol
• Synonyms: 1-[4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2-(4-morpholinyl)ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.86
• LOG S: -3.1
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.79594415
• LogD (pH = 7.4): 2.0784855
• Log P: 2.1852603
• Molar Refractivity: 98.5528 cm^3
• Polarizability: 39.877758 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.084899
• H Acceptors: 4
• H Donor: 1