2-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methylpyrazine

• ChemBase ID: 510261
• Molecular Formular: C18H17F2N5
• Molecular Mass: 341.3578864
• Monoisotopic Mass: 341.14520201
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1nccnc1C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1nccnc1C
• InChI: InChI=1S/C18H17F2N5/c1-11-16(22-6-5-21-11)9-25-7-4-15-17(10-25)24-18(23-15)13-3-2-12(19)8-14(13)20/h2-3,5-6,8H,4,7,9-10H2,1H3,(H,23,24)
• InChIKey: BMFRITZQIRHDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methylpyrazine
• IUPAC Traditional name: 2-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methylpyrazine
• Synonyms: 2-(2,4-difluorophenyl)-5-[(3-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.794257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12834242
• LogD (pH = 7.4): 1.3361741
• Log P: 1.4209771
• Molar Refractivity: 100.2333 cm^3
• Polarizability: 34.395275 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: 1.01
• LOG S: -1.54
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3