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

• ChemBase ID: 530614
• Molecular Formular: C19H20FN5
• Molecular Mass: 337.3940032
• Monoisotopic Mass: 337.17027389
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H20FN5/c1-2-18-21-8-6-15(22-18)11-25-9-7-16-17(12-25)24-19(23-16)13-4-3-5-14(20)10-13/h3-6,8,10H,2,7,9,11-12H2,1H3,(H,23,24)
• InChIKey: ZDXYSRINTCIKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.171239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5868336
• LogD (pH = 7.4): 2.8407135
• Log P: 2.9283934
• Molar Refractivity: 105.6548 cm^3
• Polarizability: 36.54648 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.09
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4