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

• ChemBase ID: 852376
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(c2c(OC)cccc2OC)nc(NC(c2nccs2)C)nnc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NC(c1nccs1)C)OC
• InChI: InChI=1S/C16H17N5O2S/c1-10(15-17-7-8-24-15)19-16-20-11(9-18-21-16)14-12(22-2)5-4-6-13(14)23-3/h4-10H,1-3H3,(H,19,20,21)
• InChIKey: SEVJLSLOQGUUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.800239
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9642771
• LogD (pH = 7.4): 1.9642928
• Log P: 1.9644594
• Molar Refractivity: 94.0579 cm^3
• Polarizability: 35.85417 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -3.91
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 4