5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(2-methylphenyl)-1,3-thiazole

• ChemBase ID: 715879
• Molecular Formular: C17H18N4S
• Molecular Mass: 310.41662
• Monoisotopic Mass: 310.1252176
• SMILES: c1(ncc(s1)CN1Cc2n(cnc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H18N4S/c1-13-4-2-3-5-16(13)17-19-9-15(22-17)11-20-6-7-21-12-18-8-14(21)10-20/h2-5,8-9,12H,6-7,10-11H2,1H3
• InChIKey: CXQDILGHUOZZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(2-methylphenyl)-1,3-thiazole
• IUPAC Traditional name: 5-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(2-methylphenyl)-1,3-thiazole
• Synonyms: 7-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.014295
• LogD (pH = 7.4): 2.7642207
• Log P: 2.8222218
• Molar Refractivity: 100.1086 cm^3
• Polarizability: 34.63203 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -2.43
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3