5-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 746403
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(N1Cc2nc[nH]c2CC1C(=O)O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H17N5O3/c23-16(5-4-11-8-21-6-2-1-3-15(21)20-11)22-9-13-12(18-10-19-13)7-14(22)17(24)25/h1-3,6,8,10,14H,4-5,7,9H2,(H,18,19)(H,24,25)
• InChIKey: OYTOEIYKYUHBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3866944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.498195
• LogD (pH = 7.4): -3.004827
• Log P: -2.3266237
• Molar Refractivity: 89.2094 cm^3
• Polarizability: 33.638752 Å^3
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -3.03
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 4