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

• ChemBase ID: 332843
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c(c(cnc1N)CC)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNc1nc(N)ncc1CC
• InChI: InChI=1S/C16H22N4O2/c1-4-11-10-19-16(17)20-15(11)18-8-7-12-5-6-13(21-2)9-14(12)22-3/h5-6,9-10H,4,7-8H2,1-3H3,(H3,17,18,19,20)
• InChIKey: ODRUZEATHBGGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.585726
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3563846
• LogD (pH = 7.4): 2.4324768
• Log P: 2.622613
• Molar Refractivity: 89.8122 cm^3
• Polarizability: 32.65843 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.45
• LOG S: -3.89
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 7