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

• ChemBase ID: 487009
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cnc(nc1)N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H20N6O3/c23-15(24)14-13-12(19-10-20-13)1-2-22(14)9-11-7-17-16(18-8-11)21-3-5-25-6-4-21/h7-8,10,14H,1-6,9H2,(H,19,20)(H,23,24)
• InChIKey: YOTXMLBYYPVAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.043342315
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.7159196
• LogD (pH = 7.4): -2.2107038
• Log P: -1.6665967
• Molar Refractivity: 91.0369 cm^3
• Polarizability: 33.93977 Å^3
• Polar Surface Area: 107.47 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: -1.35
• LOG S: -3.94
• Polar Surface Area: 107.47 Å^2
• Rotatable Bonds: 4