3-(2-oxo-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)imidazolidine-2,4-dione

• ChemBase ID: 623080
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H17N5O3/c23-14-8-18-17(25)22(14)10-15(24)21-7-6-12-13(9-21)20-16(19-12)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,18,25)(H,19,20)
• InChIKey: LQJFYKNLMHYLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-oxo-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)imidazolidine-2,4-dione
• Synonyms: 3-[2-oxo-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.55024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9004303
• LogD (pH = 7.4): -0.66875345
• Log P: -0.66471815
• Molar Refractivity: 99.0873 cm^3
• Polarizability: 34.343384 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -2.96
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3