N4-[1-(3,4-dimethylphenyl)ethyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 597406
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: n1c(NC(c2cc(c(cc2)C)C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1NC(c1ccc(c(c1)C)C)C)N
• InChI: InChI=1S/C16H22N4/c1-5-13-9-18-16(17)20-15(13)19-12(4)14-7-6-10(2)11(3)8-14/h6-9,12H,5H2,1-4H3,(H3,17,18,19,20)
• InChIKey: VSRJOALKCJOYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(3,4-dimethylphenyl)ethyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(3,4-dimethylphenyl)ethyl]-5-ethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(3,4-dimethylphenyl)ethyl]-5-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.560717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8488715
• LogD (pH = 7.4): 3.9219198
• Log P: 4.092712
• Molar Refractivity: 86.632 cm^3
• Polarizability: 31.229305 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.45
• LOG S: -4.13
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4