4-(2,1,3-benzothiadiazol-5-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 861773
• Molecular Formular: C12H11N5S2
• Molecular Mass: 289.37924
• Monoisotopic Mass: 289.04558738
• SMILES: c12c(nc(s1)N)CCNC2c1cc2c(nsn2)cc1
• Canonical SMILES: Nc1nc2c(s1)C(NCC2)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C12H11N5S2/c13-12-15-8-3-4-14-10(11(8)18-12)6-1-2-7-9(5-6)17-19-16-7/h1-2,5,10,14H,3-4H2,(H2,13,15)
• InChIKey: OUELQUDZHKFICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzothiadiazol-5-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazol-5-yl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 4-(2,1,3-benzothiadiazol-5-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.717737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08108939
• LogD (pH = 7.4): 1.6306654
• Log P: 2.1757321
• Molar Refractivity: 75.9692 cm^3
• Polarizability: 29.53896 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -2.98
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4