N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine

• ChemBase ID: 672541
• Molecular Formular: C14H15N5O2S2
• Molecular Mass: 349.4312
• Monoisotopic Mass: 349.06671675
• SMILES: c1(c(nc(nc1)C)N(Cc1cc2c(nsn2)cc1)C)S(=O)(=O)C
• Canonical SMILES: Cc1ncc(c(n1)N(Cc1ccc2c(c1)nsn2)C)S(=O)(=O)C
• InChI: InChI=1S/C14H15N5O2S2/c1-9-15-7-13(23(3,20)21)14(16-9)19(2)8-10-4-5-11-12(6-10)18-22-17-11/h4-7H,8H2,1-3H3
• InChIKey: SZLWXJHHQVZAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.544886
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.0978174
• LogD (pH = 7.4): 2.0980482
• Log P: 2.098051
• Molar Refractivity: 91.1874 cm^3
• Polarizability: 35.199265 Å^3
• Polar Surface Area: 88.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.3
• LOG S: -3.28
• Polar Surface Area: 88.94 Å^2
• Rotatable Bonds: 4