N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 458328
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1cc2c(nsn2)cc1)C)C
• Canonical SMILES: Cc1cc(N(Cc2ccc3c(c2)nsn3)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H18N6S/c1-10-7-16(23-17(18-10)11(2)12(3)19-23)22(4)9-13-5-6-14-15(8-13)21-24-20-14/h5-8H,9H2,1-4H3
• InChIKey: NYYZZQDSDVZQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4942498
• LogD (pH = 7.4): 3.4945674
• Log P: 3.4945714
• Molar Refractivity: 106.7747 cm^3
• Polarizability: 36.542683 Å^3
• Polar Surface Area: 59.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.96
• LOG S: -6.16
• Polar Surface Area: 59.21 Å^2
• Rotatable Bonds: 3