3-(2-fluorophenyl)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 577332
• Molecular Formular: C24H20FN5O2S
• Molecular Mass: 461.5113032
• Monoisotopic Mass: 461.13217413
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(nns1)C)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccncc1)C(=O)c1snnc1C
• InChI: InChI=1S/C24H20FN5O2S/c1-15-22(33-28-27-15)24(32)29-11-8-21-17(14-29)12-19(18-4-2-3-5-20(18)25)23(31)30(21)13-16-6-9-26-10-7-16/h2-7,9-10,12H,8,11,13-14H2,1H3
• InChIKey: UXZQXVKFZVLGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2-fluorophenyl)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2-fluorophenyl)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7873042
• LogD (pH = 7.4): 1.8951632
• Log P: 1.8967806
• Molar Refractivity: 125.4319 cm^3
• Polarizability: 45.78659 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -4.47
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4