N4-[2-(4-ethoxyphenoxy)ethyl]-N2,4-dimethylpyrimidine-4,6-diamine

• ChemBase ID: 728990
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c(cc(nc1C)N)N(CCOc1ccc(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1)OCCN(c1cc(N)nc(n1)C)C
• InChI: InChI=1S/C16H22N4O2/c1-4-21-13-5-7-14(8-6-13)22-10-9-20(3)16-11-15(17)18-12(2)19-16/h5-8,11H,4,9-10H2,1-3H3,(H2,17,18,19)
• InChIKey: MPEPHXLYQOEPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(4-ethoxyphenoxy)ethyl]-N2,4-dimethylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[2-(4-ethoxyphenoxy)ethyl]-N2,4-dimethylpyrimidine-4,6-diamine
• Synonyms: N-[2-(4-ethoxyphenoxy)ethyl]-N,2-dimethylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.66462666
• LogD (pH = 7.4): 2.0260384
• Log P: 2.9815075
• Molar Refractivity: 88.8667 cm^3
• Polarizability: 32.731277 Å^3
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -3.16
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 7