5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 571665
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCc1c(onc1C)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)CCc1c(C)noc1C
• InChI: InChI=1S/C15H18N4O4/c1-8-10(9(2)23-18-8)3-4-12(20)19-6-5-11-13(17-7-16-11)14(19)15(21)22/h7,14H,3-6H2,1-2H3,(H,16,17)(H,21,22)
• InChIKey: AYFVSFWKUQYISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4740338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5592995
• LogD (pH = 7.4): -2.8117652
• Log P: -1.4762145
• Molar Refractivity: 81.0882 cm^3
• Polarizability: 30.269024 Å^3
• Polar Surface Area: 112.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.63
• LOG S: -2.29
• Polar Surface Area: 112.32 Å^2
• Rotatable Bonds: 4