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

• ChemBase ID: 576541
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(CC1)CCn1cccc1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cccc1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C17H25N5O3/c1-18-14(16(24)19(2)17(18)25)13-15(23)22-11-9-21(10-12-22)8-7-20-5-3-4-6-20/h3-6,14H,7-13H2,1-2H3
• InChIKey: OJVCDZZFMJKGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.181011
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3102021
• LogD (pH = 7.4): -0.7503699
• Log P: -0.48310587
• Molar Refractivity: 92.779 cm^3
• Polarizability: 35.642773 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.77
• LOG S: -2.39
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 5