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

• ChemBase ID: 531076
• Molecular Formular: C25H22FN5O2S
• Molecular Mass: 475.5378832
• Monoisotopic Mass: 475.14782419
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(nns1)C)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1C)c1cc2CN(CCc2n(c1=O)Cc1cccnc1)C(=O)c1snnc1C
• InChI: InChI=1S/C25H22FN5O2S/c1-15-10-18(5-6-21(15)26)20-11-19-14-30(25(33)23-16(2)28-29-34-23)9-7-22(19)31(24(20)32)13-17-4-3-8-27-12-17/h3-6,8,10-12H,7,9,13-14H2,1-2H3
• InChIKey: RBNLWKCRVNJHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(4-fluoro-3-methylphenyl)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-(3-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): 2.338332
• LogD (pH = 7.4): 2.4091985
• Log P: 2.410202
• Molar Refractivity: 130.4731 cm^3
• Polarizability: 47.54394 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: 2.34
• LOG S: -5.11
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4