N4-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine

• ChemBase ID: 321364
• Molecular Formular: C19H16FN7
• Molecular Mass: 361.3756432
• Monoisotopic Mass: 361.14512177
• SMILES: c1(c(nc([nH]1)CNc1ncnc(c1)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1ncnc(c1)N
• InChI: InChI=1S/C19H16FN7/c20-13-5-3-4-12(8-13)18-19(14-6-1-2-7-22-14)27-17(26-18)10-23-16-9-15(21)24-11-25-16/h1-9,11H,10H2,(H,26,27)(H3,21,23,24,25)
• InChIKey: MTSJSRGPUFQRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine
• Synonyms: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.917101
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8599084
• LogD (pH = 7.4): 2.2222936
• Log P: 2.4728541
• Molar Refractivity: 102.6033 cm^3
• Polarizability: 39.71132 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.25
• LOG S: -3.76
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 5