2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 780881
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1scc(n1)C(C)C)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C13H16N4OS/c1-9(2)11-7-19-12(15-11)13(18)16-3-4-17-8-14-5-10(17)6-16/h5,7-9H,3-4,6H2,1-2H3
• InChIKey: RGFYGCMVDMTSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4-isopropyl-1,3-thiazole
• Synonyms: 7-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7875233
• LogD (pH = 7.4): 1.2288167
• Log P: 1.2606236
• Molar Refractivity: 73.7809 cm^3
• Polarizability: 27.64988 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 0.42
• LOG S: -1.57