N4-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 775296
• Molecular Formular: C16H22FN5
• Molecular Mass: 303.3777832
• Monoisotopic Mass: 303.18592395
• SMILES: n1c(c(cnc1N)CC)NCC(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CCc1cnc(nc1NCC(c1ccc(cc1)F)N(C)C)N
• InChI: InChI=1S/C16H22FN5/c1-4-11-9-20-16(18)21-15(11)19-10-14(22(2)3)12-5-7-13(17)8-6-12/h5-9,14H,4,10H2,1-3H3,(H3,18,19,20,21)
• InChIKey: FOFTZTRGIWGEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.583649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1718391
• LogD (pH = 7.4): 1.6315662
• Log P: 2.8704078
• Molar Refractivity: 90.0365 cm^3
• Polarizability: 32.5576 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.45
• LOG S: -2.18
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6