7-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 340708
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: c1(n2c(nc1)CN(C(=O)C(SCC=C)C)CC2)C(=O)N
• Canonical SMILES: C=CCSC(C(=O)N1CCn2c(C1)ncc2C(=O)N)C
• InChI: InChI=1S/C13H18N4O2S/c1-3-6-20-9(2)13(19)16-4-5-17-10(12(14)18)7-15-11(17)8-16/h3,7,9H,1,4-6,8H2,2H3,(H2,14,18)
• InChIKey: NKCDMMMHQXBJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: 7-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: 7-[2-(allylthio)propanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2997
• LogD (pH = 7.4): -0.27153674
• Log P: -0.27116337
• Molar Refractivity: 79.2233 cm^3
• Polarizability: 29.899824 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.12
• LOG S: -2.76
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 5