N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-9H-purin-6-amine

• ChemBase ID: 852496
• Molecular Formular: C13H11N7S
• Molecular Mass: 297.33834
• Monoisotopic Mass: 297.07966439
• SMILES: c12c(N(Cc3cc4c(nsn4)cc3)C)ncnc1[nH]cn2
• Canonical SMILES: CN(c1ncnc2c1nc[nH]2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C13H11N7S/c1-20(13-11-12(15-6-14-11)16-7-17-13)5-8-2-3-9-10(4-8)19-21-18-9/h2-4,6-7H,5H2,1H3,(H,14,15,16,17)
• InChIKey: RSKKVGIMYODKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-9H-purin-6-amine
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-9H-purin-6-amine
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839702
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.163811
• LogD (pH = 7.4): 2.269284
• Log P: 2.2740593
• Molar Refractivity: 81.4225 cm^3
• Polarizability: 31.078476 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -4.48
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 3