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

• ChemBase ID: 352745
• Molecular Formular: C17H21N7O3
• Molecular Mass: 371.39374
• Monoisotopic Mass: 371.17058757
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21N7O3/c25-15(24-9-13-12(20-11-21-13)8-14(24)16(26)27)10-22-4-6-23(7-5-22)17-18-2-1-3-19-17/h1-3,11,14H,4-10H2,(H,20,21)(H,26,27)
• InChIKey: DJSSKEVDKCPCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1510997
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.010203
• LogD (pH = 7.4): -3.6976247
• Log P: -2.8903356
• Molar Refractivity: 97.0198 cm^3
• Polarizability: 36.39588 Å^3
• Polar Surface Area: 118.55 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: 0.14
• LOG S: -3.34
• Polar Surface Area: 118.55 Å^2
• Rotatable Bonds: 4