N4-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-ethyl-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 431558
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: c1(nc(cc(n1)CC)NCc1nc(cc(n1)C)C)N(C)C
• Canonical SMILES: CCc1cc(NCc2nc(C)cc(n2)C)nc(n1)N(C)C
• InChI: InChI=1S/C15H22N6/c1-6-12-8-13(20-15(19-12)21(4)5)16-9-14-17-10(2)7-11(3)18-14/h7-8H,6,9H2,1-5H3,(H,16,19,20)
• InChIKey: SJQIGMDICHCELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.147297
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.834616
• LogD (pH = 7.4): 2.1245618
• Log P: 2.528923
• Molar Refractivity: 86.7932 cm^3
• Polarizability: 31.273716 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.36
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5