2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine

• ChemBase ID: 471469
• Molecular Formular: C16H14FN5
• Molecular Mass: 295.3142632
• Monoisotopic Mass: 295.12332369
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(c1ncccn1)C2
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)c1ncccn1
• InChI: InChI=1S/C16H14FN5/c17-12-4-1-3-11(9-12)15-20-13-5-8-22(10-14(13)21-15)16-18-6-2-7-19-16/h1-4,6-7,9H,5,8,10H2,(H,20,21)
• InChIKey: ARAIYUBXQNVUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC Traditional name: 2-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine
• Synonyms: 2-(3-fluorophenyl)-5-pyrimidin-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.16172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9479939
• LogD (pH = 7.4): 2.4113848
• Log P: 2.4227006
• Molar Refractivity: 92.7576 cm^3
• Polarizability: 30.72322 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -3.81
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2