2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 504030
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H16N4OS/c19-14(13-16-11-3-1-2-4-12(11)20-13)17-5-6-18-9-15-7-10(18)8-17/h7,9H,1-6,8H2
• InChIKey: OYQPARKWANAEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8712399
• LogD (pH = 7.4): 1.3125341
• Log P: 1.3443408
• Molar Refractivity: 76.9845 cm^3
• Polarizability: 28.68932 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -2.88
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1