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

• ChemBase ID: 539324
• Molecular Formular: C24H19FN4O2S
• Molecular Mass: 446.4966632
• Monoisotopic Mass: 446.12127509
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1scnc1)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F)c1scnc1
• InChI: InChI=1S/C24H19FN4O2S/c25-20-4-2-1-3-18(20)19-11-17-14-28(24(31)22-12-27-15-32-22)10-7-21(17)29(23(19)30)13-16-5-8-26-9-6-16/h1-6,8-9,11-12,15H,7,10,13-14H2
• InChIKey: PYKRFMKHESFCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,3-thiazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,3-thiazole-5-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2-fluorophenyl)-1-(4-pyridinylmethyl)-6-(1,3-thiazol-5-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7259848
• LogD (pH = 7.4): 1.8338481
• Log P: 1.8354656
• Molar Refractivity: 121.7508 cm^3
• Polarizability: 44.849964 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -4.38
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4