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

• ChemBase ID: 312938
• Molecular Formular: C24H28ClN5O2
• Molecular Mass: 453.96442
• Monoisotopic Mass: 453.19315284
• SMILES: C1c2c(CCN(C1)c1nc(nc(c1)NCCC(=O)OCC)c1ccccn1)cccc2.Cl
• Canonical SMILES: CCOC(=O)CCNc1cc(nc(n1)c1ccccn1)N1CCc2c(CC1)cccc2.Cl
• InChI: InChI=1S/C24H27N5O2.ClH/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29;/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28);1H
• InChIKey: TYXWLTBYINKVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[2-(pyridin-2-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-{[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoate hydrochloride
• Synonyms: GSK J4 HCl

Database IDs

• CAS Number: 1373423-53-0(freebase)

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1510987
• LogD (pH = 7.4): 4.729921
• Log P: 4.745831
• Molar Refractivity: 133.8328 cm^3
• Polarizability: 46.243645 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl