3-{[2-(pyridin-2-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoic acid

• ChemBase ID: 313049
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(nc(nc(c1)NCCC(=O)O)c1ccccn1)N1CCc2c(CC1)cccc2
• Canonical SMILES: OC(=O)CCNc1cc(nc(n1)c1ccccn1)N1CCc2c(CC1)cccc2
• InChI: InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
• InChIKey: AVZCPICCWKMZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyridin-2-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoic acid
• IUPAC Traditional name: 3-{[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoic acid
• Synonyms: GSK J1

Database IDs

• CAS Number: 1373422-53-7

CALCULATED PROPERTIES

• Acid pKa: 3.791056
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1491752
• LogD (pH = 7.4): 1.0528059
• Log P: 2.2258904
• Molar Refractivity: 124.3151 cm^3
• Polarizability: 42.306377 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Histone demethylases

Product Information

• Salt Data: Free Base