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

• ChemBase ID: 816704
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: n12c(cc(nc1ccn2)COC)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COCc1cc(N(Cc2ccc3c(c2)nsn3)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H16N6OS/c1-21(9-11-3-4-13-14(7-11)20-24-19-13)16-8-12(10-23-2)18-15-5-6-17-22(15)16/h3-8H,9-10H2,1-2H3
• InChIKey: LPLHCHSHZXRDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.32
• LOG S: -4.77
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 103.5954 cm^3
• Polarizability: 35.636353 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.675624
• LogD (pH = 7.4): 2.6756577
• Log P: 2.6756582