6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 745745
• Molecular Formular: C19H17FN6O3S
• Molecular Mass: 428.4400832
• Monoisotopic Mass: 428.10668765
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCc1c(nns1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1snnc1C
• InChI: InChI=1S/C19H17FN6O3S/c1-10-16(30-24-23-10)7-21-18(27)14-8-26-9-15(25(2)19(28)17(26)22-14)12-5-4-11(29-3)6-13(12)20/h4-6,8-9H,7H2,1-3H3,(H,21,27)
• InChIKey: BYFMKQVLZPVXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648143
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2608503
• LogD (pH = 7.4): 1.260851
• Log P: 1.2608513
• Molar Refractivity: 108.9191 cm^3
• Polarizability: 39.631752 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -3.84
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 5