1-ethyl-5-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-(methylsulfanyl)-1H-imidazole

• ChemBase ID: 18150
• Molecular Formular: C16H24N4S
• Molecular Mass: 304.45356
• Monoisotopic Mass: 304.17216779
• SMILES: c1(n(c(nc1)SC)CC)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cnc(n1CC)SC
• InChI: InChI=1S/C16H24N4S/c1-4-14-15-7-6-8-18(15)9-10-19(14)12-13-11-17-16(21-3)20(13)5-2/h6-8,11,14H,4-5,9-10,12H2,1-3H3
• InChIKey: KVQHELNCKHVZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-(methylsulfanyl)-1H-imidazole
• IUPAC Traditional name: 1-ethyl-5-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-(methylsulfanyl)imidazole
• Synonyms: 1-Ethyl-2-(3-ethyl-2-methylsulfanyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazin

Database IDs

• MDL Number: MFCD08056130
• PubChem SID: 160981457
• PubChem CID: 43818763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2352445
• LogD (pH = 7.4): 3.2732606
• Log P: 3.3247318
• Molar Refractivity: 90.4299 cm^3
• Polarizability: 34.71675 Å^3
• Polar Surface Area: 25.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false