N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 343788
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n1c(nncc1c1c(C)cccc1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNc1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C18H20N6/c1-12-6-4-5-7-15(12)16-11-20-24-18(23-16)19-9-8-17-21-13(2)10-14(3)22-17/h4-7,10-11H,8-9H2,1-3H3,(H,19,23,24)
• InChIKey: YHWWVWGQNCYICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672317
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4377086
• LogD (pH = 7.4): 2.4493306
• Log P: 2.449481
• Molar Refractivity: 97.2008 cm^3
• Polarizability: 36.461273 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -5.21
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5