1-(3-{[(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 411347
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c12n(cc(n1)CCNCc1cc(OCC(CN3CCOCC3)O)ccc1)cccn2
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C22H29N5O3/c28-20(16-26-9-11-29-12-10-26)17-30-21-4-1-3-18(13-21)14-23-7-5-19-15-27-8-2-6-24-22(27)25-19/h1-4,6,8,13,15,20,23,28H,5,7,9-12,14,16-17H2
• InChIKey: JOLBTSFZCZURTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-{[(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(3-{[(2-imidazo[1,2-a]pyrimidin-2-ylethyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078812
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8947146
• LogD (pH = 7.4): -1.6828835
• Log P: 0.42073935
• Molar Refractivity: 116.3467 cm^3
• Polarizability: 44.652145 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.51
• LOG S: -2.14
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 10