5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 860988
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H15N5O3/c1-9-2-3-12-19-11(7-20(12)6-9)15(22)21-5-4-10-13(18-8-17-10)14(21)16(23)24/h2-3,6-8,14H,4-5H2,1H3,(H,17,18)(H,23,24)
• InChIKey: SKNHWGHCMIXSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5880916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0397096
• LogD (pH = 7.4): -2.271335
• Log P: -0.99378085
• Molar Refractivity: 85.8002 cm^3
• Polarizability: 31.5362 Å^3
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.92
• LOG S: -2.1
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 2