6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-(piperidin-4-ylmethyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 576070
• Molecular Formular: C21H24FN5O3
• Molecular Mass: 413.4453632
• Monoisotopic Mass: 413.18631787
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCC1CCNCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C21H24FN5O3/c1-26-18(15-4-3-14(30-2)9-16(15)22)12-27-11-17(25-19(27)21(26)29)20(28)24-10-13-5-7-23-8-6-13/h3-4,9,11-13,23H,5-8,10H2,1-2H3,(H,24,28)
• InChIKey: VTZCEANVOXJLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.433076
• LogD (pH = 7.4): -1.765422
• Log P: 0.7881899
• Molar Refractivity: 110.6073 cm^3
• Polarizability: 41.2168 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -3.19
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5