5-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-3-propylimidazolidine-2,4-dione

• ChemBase ID: 453665
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1Cc2c([nH]cn2)CC1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H19N5O3/c1-2-4-19-13(21)10(17-14(19)22)6-12(20)18-5-3-9-11(7-18)16-8-15-9/h8,10H,2-7H2,1H3,(H,15,16)(H,17,22)
• InChIKey: BSECNOSQYGLRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.387907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8924975
• LogD (pH = 7.4): -1.3779027
• Log P: -1.361189
• Molar Refractivity: 77.703 cm^3
• Polarizability: 29.676638 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.0
• LOG S: -1.88
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4