7-fluoro-1-(pyridin-2-ylmethyl)-3-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 834994
• Molecular Formular: C23H24FN5O
• Molecular Mass: 405.4679632
• Monoisotopic Mass: 405.19648863
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1c(n(nc1C)C)C)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H24FN5O/c1-15-21(16(2)28(3)27-15)13-25-12-18-10-17-7-8-19(24)11-22(17)29(23(18)30)14-20-6-4-5-9-26-20/h4-11,25H,12-14H2,1-3H3
• InChIKey: UCLYLGOZIHOVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1-(pyridin-2-ylmethyl)-3-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-1-(pyridin-2-ylmethyl)-3-({[(trimethylpyrazol-4-yl)methyl]amino}methyl)quinolin-2-one
• Synonyms: 7-fluoro-1-(2-pyridinylmethyl)-3-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29537532
• LogD (pH = 7.4): 1.4523553
• Log P: 2.1159256
• Molar Refractivity: 126.3661 cm^3
• Polarizability: 43.231876 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -5.2
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6