1-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase ID: 624216
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C14H18N4O3/c1-2-10-11-4-3-5-16(11)6-7-18(10)13(20)9-17-8-12(19)15-14(17)21/h3-5,10H,2,6-9H2,1H3,(H,15,19,21)
• InChIKey: ROXSCIYAXBFDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 1-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• Synonyms: 1-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3925774
• LogD (pH = 7.4): -0.39513725
• Log P: -0.3925447
• Molar Refractivity: 74.7624 cm^3
• Polarizability: 28.694643 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.38
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 2