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

• ChemBase ID: 700381
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CC[C@H]1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)[C@@H](N1)CCC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-15(7-6-13-17(25)22-18(26)21-13)23-9-8-12-14(10-23)20-16(19-12)11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H,19,20)(H2,21,22,25,26)/t13-/m0/s1
• InChIKey: PSEXQPWMPFHAAS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.634104
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.386514
• LogD (pH = 7.4): -0.15726636
• Log P: -0.15076402
• Molar Refractivity: 103.3903 cm^3
• Polarizability: 36.1774 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.08
• LOG S: -3.02
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4