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

• ChemBase ID: 759526
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N1(C(c2n(ccc2)CC1)CC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C16H20N2O3/c1-3-13-14-5-4-6-17(14)7-8-18(13)10-12-9-15(19)16(20-2)11-21-12/h4-6,9,11,13H,3,7-8,10H2,1-2H3
• InChIKey: KRXLDONHBWBXFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methoxypyran-4-one
• Synonyms: 2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4874972
• LogD (pH = 7.4): 2.0230095
• Log P: 2.0366988
• Molar Refractivity: 82.8631 cm^3
• Polarizability: 31.096348 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -2.8
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4