5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(propylsulfanyl)pyrimidine

• ChemBase ID: 568925
• Molecular Formular: C14H19N5S
• Molecular Mass: 289.39916
• Monoisotopic Mass: 289.13611663
• SMILES: c12n(cnc2)CCN(C1)Cc1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H19N5S/c1-2-5-20-14-16-6-12(7-17-14)9-18-3-4-19-11-15-8-13(19)10-18/h6-8,11H,2-5,9-10H2,1H3
• InChIKey: FNBKCSZMWMZPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(propylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(propylsulfanyl)pyrimidine
• Synonyms: 7-{[2-(propylthio)pyrimidin-5-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.168101
• LogD (pH = 7.4): 1.4742517
• Log P: 1.6518431
• Molar Refractivity: 83.6643 cm^3
• Polarizability: 31.624273 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.69
• LOG S: -0.89
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5