2-[2-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-pyrrol-1-yl]-1,3-thiazole

• ChemBase ID: 819513
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: n1(c2nccs2)c(CN2C(c3n(ccc3)CC2)C)ccc1
• Canonical SMILES: CC1N(CCn2c1ccc2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C16H18N4S/c1-13-15-5-3-7-18(15)9-10-19(13)12-14-4-2-8-20(14)16-17-6-11-21-16/h2-8,11,13H,9-10,12H2,1H3
• InChIKey: RARBOJQMGROSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-pyrrol-1-yl]-1,3-thiazole
• IUPAC Traditional name: 2-[2-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)pyrrol-1-yl]-1,3-thiazole
• Synonyms: 1-methyl-2-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2054768
• LogD (pH = 7.4): 3.2691634
• Log P: 3.3322897
• Molar Refractivity: 95.5077 cm^3
• Polarizability: 32.633266 Å^3
• Polar Surface Area: 25.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.95
• LOG S: -2.89
• Polar Surface Area: 25.99 Å^2
• Rotatable Bonds: 3