3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 648802
• Molecular Formular: C23H27F2N5O
• Molecular Mass: 427.4901864
• Monoisotopic Mass: 427.21836695
• SMILES: c1(c(=O)n(c2c(c1)CN(Cc1cn(nc1)C)CC2)CCN(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(CCn1c2CCN(Cc2cc(c1=O)c1ccc(cc1F)F)Cc1cnn(c1)C)C
• InChI: InChI=1S/C23H27F2N5O/c1-27(2)8-9-30-22-6-7-29(14-16-12-26-28(3)13-16)15-17(22)10-20(23(30)31)19-5-4-18(24)11-21(19)25/h4-5,10-13H,6-9,14-15H2,1-3H3
• InChIKey: XYRHWJSVGNKGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3530877
• LogD (pH = 7.4): 0.6878908
• Log P: 1.7700435
• Molar Refractivity: 131.1124 cm^3
• Polarizability: 44.151005 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -2.62
• Polar Surface Area: 46.3 Å^2
• Rotatable Bonds: 5