N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase ID: 391176
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: n1(c(nnc1)CNc1nc(nc(c1C)C)C)C1CCCCC1
• Canonical SMILES: Cc1nc(NCc2nncn2C2CCCCC2)c(c(n1)C)C
• InChI: InChI=1S/C16H24N6/c1-11-12(2)19-13(3)20-16(11)17-9-15-21-18-10-22(15)14-7-5-4-6-8-14/h10,14H,4-9H2,1-3H3,(H,17,19,20)
• InChIKey: KXPBEXARDNUAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.723783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6856598
• LogD (pH = 7.4): 1.8915353
• Log P: 1.9950908
• Molar Refractivity: 90.5082 cm^3
• Polarizability: 32.580948 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -3.68
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4