2-(dimethyl-1,3-thiazol-5-yl)-1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one

• ChemBase ID: 450627
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H21N3OS/c1-4-13-14-6-5-7-18(14)8-9-19(13)16(20)10-15-11(2)17-12(3)21-15/h5-7,13H,4,8-10H2,1-3H3
• InChIKey: DUOXZGPVSZNGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethanone
• Synonyms: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0107975
• LogD (pH = 7.4): 2.0126538
• Log P: 2.0126777
• Molar Refractivity: 84.1253 cm^3
• Polarizability: 32.294834 Å^3
• Polar Surface Area: 38.13 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: 3.39
• LOG S: -4.31
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3