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

• ChemBase ID: 782946
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: N1(C(=O)Cc2cnccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C16H19N3O/c1-2-14-15-6-4-8-18(15)9-10-19(14)16(20)11-13-5-3-7-17-12-13/h3-8,12,14H,2,9-11H2,1H3
• InChIKey: YBZSOROGMNQLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6683044
• LogD (pH = 7.4): 1.7481912
• Log P: 1.7493382
• Molar Refractivity: 77.9437 cm^3
• Polarizability: 30.093983 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: 2.56
• LOG S: -2.05
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3