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

• ChemBase ID: 528679
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc2n(c1)ccc(c2)C)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C16H17N5O2/c1-10-2-4-20-7-11(19-13(20)6-10)8-21-5-3-12-14(18-9-17-12)15(21)16(22)23/h2,4,6-7,9,15H,3,5,8H2,1H3,(H,17,18)(H,22,23)
• InChIKey: AXMSBVPTCREUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.7120671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2510369
• LogD (pH = 7.4): -1.4425389
• Log P: -1.0315121
• Molar Refractivity: 85.3209 cm^3
• Polarizability: 31.917517 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.06
• LOG S: -3.49
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 3