2-hydroxy-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-(methylsulfanyl)butanamide

• ChemBase ID: 662301
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: n12c(ncc1CNC(=O)C(CCSC)O)cncc2
• Canonical SMILES: CSCCC(C(=O)NCc1cnc2n1ccnc2)O
• InChI: InChI=1S/C12H16N4O2S/c1-19-5-2-10(17)12(18)15-7-9-6-14-11-8-13-3-4-16(9)11/h3-4,6,8,10,17H,2,5,7H2,1H3,(H,15,18)
• InChIKey: YISXZWKUOPACLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: 2-hydroxy-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-(methylsulfanyl)butanamide
• Synonyms: 2-hydroxy-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-4-(methylthio)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1924005
• LogD (pH = 7.4): -1.190587
• Log P: -1.1905622
• Molar Refractivity: 74.859 cm^3
• Polarizability: 28.373152 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.66
• LOG S: -1.99
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 6