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

• ChemBase ID: 584423
• Molecular Formular: C15H16N4O2S2
• Molecular Mass: 348.44314
• Monoisotopic Mass: 348.07146777
• SMILES: c1(c(nc(nc1)C)N(Cc1nc2c(s1)cccc2)C)S(=O)(=O)C
• Canonical SMILES: Cc1ncc(c(n1)N(Cc1nc2c(s1)cccc2)C)S(=O)(=O)C
• InChI: InChI=1S/C15H16N4O2S2/c1-10-16-8-13(23(3,20)21)15(17-10)19(2)9-14-18-11-6-4-5-7-12(11)22-14/h4-8H,9H2,1-3H3
• InChIKey: OMTBZGPEKHHZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.544518
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2251728
• LogD (pH = 7.4): 2.2254431
• Log P: 2.2254465
• Molar Refractivity: 91.1027 cm^3
• Polarizability: 36.010834 Å^3
• Polar Surface Area: 76.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -3.98
• Polar Surface Area: 76.05 Å^2
• Rotatable Bonds: 4