5-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 745058
• Molecular Formular: C21H17N5O2S
• Molecular Mass: 403.45698
• Monoisotopic Mass: 403.11029581
• SMILES: n1c(csc1CCNc1nc(c2cc3c(OCO3)cc2)cnn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1csc(n1)CCNc1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17N5O2S/c1-2-4-14(5-3-1)17-12-29-20(24-17)8-9-22-21-25-16(11-23-26-21)15-6-7-18-19(10-15)28-13-27-18/h1-7,10-12H,8-9,13H2,(H,22,25,26)
• InChIKey: CJRJKZKWNFEUBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.694934
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.6039517
• LogD (pH = 7.4): 3.6043541
• Log P: 3.6043596
• Molar Refractivity: 111.8681 cm^3
• Polarizability: 44.127655 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: 4.17
• LOG S: -5.5
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 6