N-(2,2-difluoroethyl)-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 415365
• Molecular Formular: C16H14F2N4O2S
• Molecular Mass: 364.3697664
• Monoisotopic Mass: 364.08055315
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)NCC(F)F
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(F)F)c1cccs1
• InChI: InChI=1S/C16H14F2N4O2S/c1-2-5-22-11(12-4-3-6-25-12)9-21-8-10(20-14(21)16(22)24)15(23)19-7-13(17)18/h2-4,6,8-9,13H,1,5,7H2,(H,19,23)
• InChIKey: TWISFFSWAMYGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 7-allyl-N-(2,2-difluoroethyl)-8-oxo-6-(2-thienyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8643055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8092672
• LogD (pH = 7.4): 1.809267
• Log P: 1.8092672
• Molar Refractivity: 89.5663 cm^3
• Polarizability: 32.54015 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.32
• Polar Surface Area: 68.4 Å^2
• Rotatable Bonds: 6