2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-7-fluoro-N,N-dimethylquinoline-4-carboxamide

• ChemBase ID: 724345
• Molecular Formular: C21H19FN6O
• Molecular Mass: 390.4135632
• Monoisotopic Mass: 390.16043748
• SMILES: c1(n2ncc(c2)c2nc3c(c(C(=O)N(C)C)c2)ccc(c3)F)nc(cc(n1)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H19FN6O/c1-12-7-13(2)25-21(24-12)28-11-14(10-23-28)18-9-17(20(29)27(3)4)16-6-5-15(22)8-19(16)26-18/h5-11H,1-4H3
• InChIKey: LSNQUZJZFJIIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-7-fluoro-N,N-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: 2-[1-(4,6-dimethylpyrimidin-2-yl)pyrazol-4-yl]-7-fluoro-N,N-dimethylquinoline-4-carboxamide
• Synonyms: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-7-fluoro-N,N-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7084837
• LogD (pH = 7.4): 2.7085047
• Log P: 2.708505
• Molar Refractivity: 107.9867 cm^3
• Polarizability: 42.221188 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -4.34
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3