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

• ChemBase ID: 822122
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c1(n2c(nc1)CN(C(=O)C(Sc1ncccc1)C)CC2)C(=O)N
• Canonical SMILES: O=C(C(Sc1ccccn1)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H17N5O2S/c1-10(23-13-4-2-3-5-17-13)15(22)19-6-7-20-11(14(16)21)8-18-12(20)9-19/h2-5,8,10H,6-7,9H2,1H3,(H2,16,21)
• InChIKey: UENJVDPIGPYVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17509627
• LogD (pH = 7.4): -0.14437278
• Log P: -0.14396667
• Molar Refractivity: 88.0932 cm^3
• Polarizability: 33.314747 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -2.95
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4