N4-[1-(2,5-dimethoxyphenyl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 494737
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(nc(nc(c1C)C)N)NC(c1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1C(Nc1nc(N)nc(c1C)C)C)OC
• InChI: InChI=1S/C16H22N4O2/c1-9-10(2)19-16(17)20-15(9)18-11(3)13-8-12(21-4)6-7-14(13)22-5/h6-8,11H,1-5H3,(H3,17,18,19,20)
• InChIKey: SIZPNUJGQWLCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(2,5-dimethoxyphenyl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(2,5-dimethoxyphenyl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(2,5-dimethoxyphenyl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.800522
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6402997
• LogD (pH = 7.4): 1.8721637
• Log P: 2.4373283
• Molar Refractivity: 89.4665 cm^3
• Polarizability: 32.653355 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -3.62
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5