1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase ID: 578340
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cc1n3c(=NCC3)sc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cc1csc2=NCCn12
• InChI: InChI=1S/C14H18N6OS/c1-9-6-18(7-12-17-16-10(2)20(9)12)13(21)5-11-8-22-14-15-3-4-19(11)14/h8-9H,3-7H2,1-2H3
• InChIKey: IADWFNWMDBKUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• Synonyms: 7-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7317461
• LogD (pH = 7.4): -1.1167046
• Log P: -1.0988561
• Molar Refractivity: 87.5789 cm^3
• Polarizability: 32.0658 Å^3
• Polar Surface Area: 66.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.78
• LOG S: -2.17
• Polar Surface Area: 66.62 Å^2
• Rotatable Bonds: 2