5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 636383
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1cnc(nc1)N1CCCCC1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H22N6O2/c24-16(25)15-6-13-14(21-11-20-13)10-23(15)9-12-7-18-17(19-8-12)22-4-2-1-3-5-22/h7-8,11,15H,1-6,9-10H2,(H,20,21)(H,24,25)
• InChIKey: GSOJSUHDNRTRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.22411902
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2552478
• LogD (pH = 7.4): -1.5864753
• Log P: -1.1090022
• Molar Refractivity: 93.7882 cm^3
• Polarizability: 35.115818 Å^3
• Polar Surface Area: 98.24 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: 0.52
• LOG S: -4.21
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4