1-{2-[({imidazo[1,2-a]pyridin-3-ylmethyl}amino)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 442727
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: n12c(ncc1CNCc1c(OCC(CN3Cc4c(CC3)cccc4)O)cccc1)cccc2
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNCc1cnc2n1cccc2
• InChI: InChI=1S/C27H30N4O2/c32-25(19-30-14-12-21-7-1-2-9-23(21)18-30)20-33-26-10-4-3-8-22(26)15-28-16-24-17-29-27-11-5-6-13-31(24)27/h1-11,13,17,25,28,32H,12,14-16,18-20H2
• InChIKey: HJNDCYHUPYIOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({imidazo[1,2-a]pyridin-3-ylmethyl}amino)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{2-[({imidazo[1,2-a]pyridin-3-ylmethyl}amino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(2-{[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1368644
• LogD (pH = 7.4): 1.5614414
• Log P: 2.9573724
• Molar Refractivity: 132.0415 cm^3
• Polarizability: 50.758682 Å^3
• Polar Surface Area: 62.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.79
• LOG S: -3.94
• Polar Surface Area: 62.03 Å^2
• Rotatable Bonds: 9