N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 857758
• Molecular Formular: C18H16N6O2S
• Molecular Mass: 380.42364
• Monoisotopic Mass: 380.10554478
• SMILES: c12c(nsn1)ccc(c2)CNc1nc(c2c(OC)cccc2OC)cnn1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCc1ccc2c(c1)nsn2)OC
• InChI: InChI=1S/C18H16N6O2S/c1-25-15-4-3-5-16(26-2)17(15)14-10-20-22-18(21-14)19-9-11-6-7-12-13(8-11)24-27-23-12/h3-8,10H,9H2,1-2H3,(H,19,21,22)
• InChIKey: VBKUSNIIFBTMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759424
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.807352
• LogD (pH = 7.4): 2.807363
• Log P: 2.807365
• Molar Refractivity: 105.511 cm^3
• Polarizability: 40.686954 Å^3
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.23
• LOG S: -4.41
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 4