5-fluoro-N-methyl-2-(2,4,6-trimethylphenyl)pyrimidin-4-amine

• ChemBase ID: 519997
• Molecular Formular: C14H16FN3
• Molecular Mass: 245.2953432
• Monoisotopic Mass: 245.13282575
• SMILES: c1(nc(c(cn1)F)NC)c1c(cc(cc1C)C)C
• Canonical SMILES: CNc1nc(ncc1F)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C14H16FN3/c1-8-5-9(2)12(10(3)6-8)14-17-7-11(15)13(16-4)18-14/h5-7H,1-4H3,(H,16,17,18)
• InChIKey: DQYAMHPVRGQGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-methyl-2-(2,4,6-trimethylphenyl)pyrimidin-4-amine
• IUPAC Traditional name: 5-fluoro-N-methyl-2-(2,4,6-trimethylphenyl)pyrimidin-4-amine
• Synonyms: 5-fluoro-2-mesityl-N-methyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.416056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.22304
• LogD (pH = 7.4): 4.227386
• Log P: 4.2274413
• Molar Refractivity: 83.9807 cm^3
• Polarizability: 26.73123 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -4.14
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2