5-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase ID: 587039
• Molecular Formular: C17H15F2N5
• Molecular Mass: 327.3313064
• Monoisotopic Mass: 327.12955195
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cncnc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1cncnc1
• InChI: InChI=1S/C17H15F2N5/c18-12-1-2-13(14(19)5-12)17-22-15-3-4-24(9-16(15)23-17)8-11-6-20-10-21-7-11/h1-2,5-7,10H,3-4,8-9H2,(H,22,23)
• InChIKey: XGSKBDWSHLUFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC Traditional name: 5-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• Synonyms: 2-(2,4-difluorophenyl)-5-(pyrimidin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.794283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0033029553
• LogD (pH = 7.4): 1.5172732
• Log P: 1.7199695
• Molar Refractivity: 97.1421 cm^3
• Polarizability: 32.638344 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -1.01
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3