5-chloro-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 629765
• Molecular Formular: C19H14ClFN6
• Molecular Mass: 380.8060632
• Monoisotopic Mass: 380.09525038
• SMILES: c1(c(nc([nH]1)CNc1ncc(cn1)Cl)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Clc1cnc(nc1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C19H14ClFN6/c20-13-9-23-19(24-10-13)25-11-16-26-17(12-4-3-5-14(21)8-12)18(27-16)15-6-1-2-7-22-15/h1-10H,11H2,(H,26,27)(H,23,24,25)
• InChIKey: OSWMLHNLHDVQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-chloro-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine
• Synonyms: 5-chloro-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.914672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3683665
• LogD (pH = 7.4): 3.3952246
• Log P: 3.395696
• Molar Refractivity: 102.0267 cm^3
• Polarizability: 40.45992 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.98
• LOG S: -5.38
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5