1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 829573
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2ccncc2)CC1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)N1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C16H21N5O3/c1-18-13(15(23)19(2)16(18)24)11-14(22)21-9-7-20(8-10-21)12-3-5-17-6-4-12/h3-6,13H,7-11H2,1-2H3
• InChIKey: GBLGCORNGCFBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 1,3-dimethyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180965
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8978698
• LogD (pH = 7.4): -1.7495614
• Log P: -0.9149391
• Molar Refractivity: 87.3761 cm^3
• Polarizability: 33.06798 Å^3
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.6
• LOG S: -1.56
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 3