N,N-dimethyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-imidazol-2-yl)pyrimidin-2-amine

• ChemBase ID: 845229
• Molecular Formular: C17H16F3N5
• Molecular Mass: 347.3376496
• Monoisotopic Mass: 347.1357802
• SMILES: n1(c(c2cnc(nc2)N(C)C)ncc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H16F3N5/c1-24(2)16-22-9-13(10-23-16)15-21-7-8-25(15)11-12-5-3-4-6-14(12)17(18,19)20/h3-10H,11H2,1-2H3
• InChIKey: JDYGKJVNLAGXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-imidazol-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}imidazol-2-yl)pyrimidin-2-amine
• Synonyms: N,N-dimethyl-5-{1-[2-(trifluoromethyl)benzyl]-1H-imidazol-2-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.160604
• LogD (pH = 7.4): 3.5590386
• Log P: 3.5688632
• Molar Refractivity: 100.6363 cm^3
• Polarizability: 32.818165 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.24
• LOG S: -4.5
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5