N4-[2-(3,5-dimethylphenoxy)ethyl]-N4,5-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 547372
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c(c(cnc1N)C)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(c2nc(N)ncc2C)C)cc(c1)C
• InChI: InChI=1S/C16H22N4O/c1-11-7-12(2)9-14(8-11)21-6-5-20(4)15-13(3)10-18-16(17)19-15/h7-10H,5-6H2,1-4H3,(H2,17,18,19)
• InChIKey: VOQHGGXXXGSHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(3,5-dimethylphenoxy)ethyl]-N4,5-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(3,5-dimethylphenoxy)ethyl]-N4,5-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(3,5-dimethylphenoxy)ethyl]-N~4~,5-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.62609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5435586
• LogD (pH = 7.4): 3.616356
• Log P: 3.7864106
• Molar Refractivity: 87.7866 cm^3
• Polarizability: 31.901728 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -4.22
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 5