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

• ChemBase ID: 581341
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: n1c(N(Cc2nc(c[nH]2)C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N(Cc1[nH]cc(n1)C)C)N
• InChI: InChI=1S/C12H18N6/c1-4-9-6-15-12(13)17-11(9)18(3)7-10-14-5-8(2)16-10/h5-6H,4,7H2,1-3H3,(H,14,16)(H2,13,15,17)
• InChIKey: IUIGDEMEYDLFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.000491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43645835
• LogD (pH = 7.4): 1.2087321
• Log P: 1.3706267
• Molar Refractivity: 73.2389 cm^3
• Polarizability: 26.281893 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -1.95
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4