N4-[(2,4-difluorophenyl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 543262
• Molecular Formular: C12H12F2N4
• Molecular Mass: 250.2472864
• Monoisotopic Mass: 250.10300284
• SMILES: n1c(c(cnc1N)C)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNc1nc(N)ncc1C
• InChI: InChI=1S/C12H12F2N4/c1-7-5-17-12(15)18-11(7)16-6-8-2-3-9(13)4-10(8)14/h2-5H,6H2,1H3,(H3,15,16,17,18)
• InChIKey: SYXSJHYMLXORHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2,4-difluorophenyl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2,4-difluorophenyl)methyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-(2,4-difluorobenzyl)-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.637808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2204218
• LogD (pH = 7.4): 2.2966821
• Log P: 2.4901295
• Molar Refractivity: 67.9626 cm^3
• Polarizability: 23.425049 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.79
• LOG S: -2.62
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3