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

• ChemBase ID: 785336
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cnc(nc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H16N6O2/c24-17(25)15-14-12(21-10-22-14)4-6-23(15)9-11-7-19-16(20-8-11)13-3-1-2-5-18-13/h1-3,5,7-8,10,15H,4,6,9H2,(H,21,22)(H,24,25)
• InChIKey: MZBCVOZVYRGFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.42478245
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3074423
• LogD (pH = 7.4): -1.6323997
• Log P: -1.2218729
• Molar Refractivity: 100.47 cm^3
• Polarizability: 34.78235 Å^3
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.64
• LOG S: -4.49
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 4