N4-[2-(1H-imidazol-4-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase ID: 859949
• Molecular Formular: C13H20N6
• Molecular Mass: 260.3381
• Monoisotopic Mass: 260.17494467
• SMILES: n1c(nc(c(c1NCCc1nc[nH]c1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1c[nH]cn1)N(C)C
• InChI: InChI=1S/C13H20N6/c1-9-10(2)17-13(19(3)4)18-12(9)15-6-5-11-7-14-8-16-11/h7-8H,5-6H2,1-4H3,(H,14,16)(H,15,17,18)
• InChIKey: KADUELUWHSGDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(1H-imidazol-4-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(1H-imidazol-4-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(1H-imidazol-4-yl)ethyl]-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448659
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0843903
• LogD (pH = 7.4): 1.0036895
• Log P: 1.4730803
• Molar Refractivity: 78.9815 cm^3
• Polarizability: 28.044857 Å^3
• Polar Surface Area: 69.73 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: 2.05
• LOG S: -2.85
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5