2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 451470
• Molecular Formular: C25H24FN7O2
• Molecular Mass: 473.5021632
• Monoisotopic Mass: 473.19755126
• SMILES: c12C(N(C(=O)COc3nnc(N(Cc4ccc(F)cc4)C)cc3)CCc1nc[nH]2)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCc2c(C1c1ccccn1)[nH]cn2)C
• InChI: InChI=1S/C25H24FN7O2/c1-32(14-17-5-7-18(26)8-6-17)21-9-10-22(31-30-21)35-15-23(34)33-13-11-19-24(29-16-28-19)25(33)20-4-2-3-12-27-20/h2-10,12,16,25H,11,13-15H2,1H3,(H,28,29)
• InChIKey: ZMUOBSLAXNZZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• Synonyms: N-(4-fluorobenzyl)-N-methyl-6-{2-oxo-2-[4-(2-pyridinyl)-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethoxy}-3-pyridazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.082495
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7226956
• LogD (pH = 7.4): 2.2770946
• Log P: 2.296604
• Molar Refractivity: 129.6679 cm^3
• Polarizability: 48.120174 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -5.78
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 7