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

• ChemBase ID: 696591
• Molecular Formular: C15H14N6S
• Molecular Mass: 310.37686
• Monoisotopic Mass: 310.10006548
• SMILES: n12c(nc(cc1NCc1cc3c(nsn3)cc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H14N6S/c1-9-5-14(21-15(17-9)6-10(2)18-21)16-8-11-3-4-12-13(7-11)20-22-19-12/h3-7,16H,8H2,1-2H3
• InChIKey: MCGHXGSBEFJTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3454988
• LogD (pH = 7.4): 2.3458793
• Log P: 2.3458843
• Molar Refractivity: 97.4987 cm^3
• Polarizability: 32.94241 Å^3
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -5.04
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 3