N4-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 528696
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: n1c(c(cnc1N)C)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNc1nc(N)ncc1C
• InChI: InChI=1S/C12H18N6/c1-3-10-14-4-6-18(10)7-5-15-11-9(2)8-16-12(13)17-11/h4,6,8H,3,5,7H2,1-2H3,(H3,13,15,16,17)
• InChIKey: ZEVMRSQZFODPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(2-ethylimidazol-1-yl)ethyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.646261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0611211
• LogD (pH = 7.4): 0.81323165
• Log P: 1.21078
• Molar Refractivity: 73.9253 cm^3
• Polarizability: 26.204006 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -2.16
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5