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

• ChemBase ID: 413420
• Molecular Formular: C18H22N4
• Molecular Mass: 294.39408
• Monoisotopic Mass: 294.18444672
• SMILES: n1c(nncc1c1c(C)cccc1)NCCC1=CCCCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCCC1=CCCCC1
• InChI: InChI=1S/C18H22N4/c1-14-7-5-6-10-16(14)17-13-20-22-18(21-17)19-12-11-15-8-3-2-4-9-15/h5-8,10,13H,2-4,9,11-12H2,1H3,(H,19,21,22)
• InChIKey: DPCINEIHIZOVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.843211
• LogD (pH = 7.4): 3.8433435
• Log P: 3.8433454
• Molar Refractivity: 93.8038 cm^3
• Polarizability: 35.325096 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.83
• LOG S: -5.22
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5