2-oxo-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase ID: 732686
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(c([nH]c(=O)[nH]1)CN1C(c2ncccc2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c(=O)[nH]c1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C14H16N4O3/c19-13(20)12-10(16-14(21)17-12)8-18-7-3-5-11(18)9-4-1-2-6-15-9/h1-2,4,6,11H,3,5,7-8H2,(H,19,20)(H2,16,17,21)
• InChIKey: VLVAKQZWSGVWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1,3-dihydroimidazole-4-carboxylic acid
• Synonyms: 2-oxo-5-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-2,3-dihydro-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7069414
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3845623
• LogD (pH = 7.4): -2.9084966
• Log P: -2.370061
• Molar Refractivity: 75.9593 cm^3
• Polarizability: 28.741146 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.13
• LOG S: -1.82
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 4