5-ethyl-6-methyl-N4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 486207
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: c1(nc(nc(c1CC)C)N)NC(c1nc([nH]n1)C)C
• Canonical SMILES: CCc1c(nc(nc1C)N)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C12H19N7/c1-5-9-6(2)15-12(13)17-11(9)14-7(3)10-16-8(4)18-19-10/h7H,5H2,1-4H3,(H,16,18,19)(H3,13,14,15,17)
• InChIKey: NRBHYGWGYCMJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-N4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-6-methyl-N4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-6-methyl-N~4~-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.051147
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.011440937
• LogD (pH = 7.4): 1.2155135
• Log P: 1.5039853
• Molar Refractivity: 78.0291 cm^3
• Polarizability: 27.172495 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -1.72
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4