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

• ChemBase ID: 321547
• Molecular Formular: C21H20N6
• Molecular Mass: 356.4237
• Monoisotopic Mass: 356.17494467
• SMILES: n1c(nncc1c1cc2c(cc1)cccc2)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNc1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H20N6/c1-14-11-15(2)25-20(24-14)9-10-22-21-26-19(13-23-27-21)18-8-7-16-5-3-4-6-17(16)12-18/h3-8,11-13H,9-10H2,1-2H3,(H,22,26,27)
• InChIKey: LZRXWZWHQMEKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.671952
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9387784
• LogD (pH = 7.4): 2.9503937
• Log P: 2.950544
• Molar Refractivity: 108.6098 cm^3
• Polarizability: 42.25801 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: 3.75
• LOG S: -6.08
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5