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

• ChemBase ID: 746605
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: n1c(c(c(nc1N)CC)C)NCc1nc[nH]c1C
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1nc[nH]c1C
• InChI: InChI=1S/C12H18N6/c1-4-9-7(2)11(18-12(13)17-9)14-5-10-8(3)15-6-16-10/h6H,4-5H2,1-3H3,(H,15,16)(H3,13,14,17,18)
• InChIKey: UQZHGVFNCREWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319805
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4145732
• LogD (pH = 7.4): 0.65574014
• Log P: 1.1991949
• Molar Refractivity: 74.3305 cm^3
• Polarizability: 26.20367 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.72
• LOG S: -1.95
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4