N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 410196
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c1(n(ccn1)C)SCCNc1nc(c2cc3c(cc2)cccc3)cnn1
• Canonical SMILES: Cn1ccnc1SCCNc1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H18N6S/c1-25-10-8-21-19(25)26-11-9-20-18-23-17(13-22-24-18)16-7-6-14-4-2-3-5-15(14)12-16/h2-8,10,12-13H,9,11H2,1H3,(H,20,23,24)
• InChIKey: SUCKFWIWJJINTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-5-(2-naphthyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.2009025
• Log P: 3.2037907
• Molar Refractivity: 108.3157 cm^3
• Polarizability: 42.220673 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.591828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0260284

供应商提供(Chembridge)

• Log P: 3.95
• LOG S: -5.97
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1