1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-{[(1r,4r)-4-[(dimethylamino)methyl]cyclohexyl]amino}-1,5-naphthyridin-3-yl]ethan-1-one

• ChemBase ID: 313243
• Molecular Formular: C25H28Cl2N4O2
• Molecular Mass: 487.42142
• Monoisotopic Mass: 486.15893152
• SMILES: c1(ccc2c(n1)c(c(cn2)C(=O)C)N[C@@H]1CC[C@H](CC1)CN(C)C)c1cc(c(c(c1)Cl)O)Cl
• Canonical SMILES: CN(C[C@@H]1CC[C@H](CC1)Nc1c(cnc2c1nc(cc2)c1cc(Cl)c(c(c1)Cl)O)C(=O)C)C
• InChI: InChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)/t15-,17-
• InChIKey: DKZYXHCYPUVGAF-JCNLHEQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-{[(1r,4r)-4-[(dimethylamino)methyl]cyclohexyl]amino}-1,5-naphthyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-{[(1r,4r)-4-[(dimethylamino)methyl]cyclohexyl]amino}-1,5-naphthyridin-3-yl]ethanone
• Synonyms: OTSSP167

Database IDs

• CAS Number: 1431697-89-0

CALCULATED PROPERTIES

• Acid pKa: 6.1243806
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3451445
• LogD (pH = 7.4): 4.060996
• Log P: 4.064046
• Molar Refractivity: 133.543 cm^3
• Polarizability: 53.61744 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base