N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 623100
• Molecular Formular: C13H13N5OS2
• Molecular Mass: 319.40522
• Monoisotopic Mass: 319.05615206
• SMILES: n12c(ncc1CNC(=O)CSc1nc(cs1)C)cncc2
• Canonical SMILES: O=C(CSc1scc(n1)C)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C13H13N5OS2/c1-9-7-20-13(17-9)21-8-12(19)16-5-10-4-15-11-6-14-2-3-18(10)11/h2-4,6-7H,5,8H2,1H3,(H,16,19)
• InChIKey: AXXXJAQYEXBUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.247535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12951402
• LogD (pH = 7.4): -0.12766005
• Log P: -0.1276358
• Molar Refractivity: 83.2528 cm^3
• Polarizability: 31.394598 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.08
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5