5-methanesulfonyl-N,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 463592
• Molecular Formular: C13H17N3O2S2
• Molecular Mass: 311.42298
• Monoisotopic Mass: 311.0762188
• SMILES: c1(c(nc(nc1)C)N(Cc1sc(cc1)C)C)S(=O)(=O)C
• Canonical SMILES: Cc1ncc(c(n1)N(Cc1ccc(s1)C)C)S(=O)(=O)C
• InChI: InChI=1S/C13H17N3O2S2/c1-9-5-6-11(19-9)8-16(3)13-12(20(4,17)18)7-14-10(2)15-13/h5-7H,8H2,1-4H3
• InChIKey: HFJYNWOBKIRUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-N,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 5-methanesulfonyl-N,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
• Synonyms: N,2-dimethyl-5-(methylsulfonyl)-N-[(5-methyl-2-thienyl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.5502431
• LogD (pH = 7.4): 2.55047
• Log P: 2.550473
• Molar Refractivity: 82.6512 cm^3
• Polarizability: 31.166323 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.544762
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: 1.67
• LOG S: -3.87
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0