2-methyl-N-[2-(pyridine-2-sulfonyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 507809
• Molecular Formular: C14H14N4O2S2
• Molecular Mass: 334.41656
• Monoisotopic Mass: 334.05581771
• SMILES: S(=O)(=O)(c1ncccc1)CCNc1c2c(nc(n1)C)scc2
• Canonical SMILES: Cc1nc(NCCS(=O)(=O)c2ccccn2)c2c(n1)scc2
• InChI: InChI=1S/C14H14N4O2S2/c1-10-17-13(11-5-8-21-14(11)18-10)16-7-9-22(19,20)12-4-2-3-6-15-12/h2-6,8H,7,9H2,1H3,(H,16,17,18)
• InChIKey: KHWCNCRCAKGNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(pyridine-2-sulfonyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-[2-(pyridine-2-sulfonyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[2-(pyridin-2-ylsulfonyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.79634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8956624
• LogD (pH = 7.4): 2.1054049
• Log P: 2.1088774
• Molar Refractivity: 86.8993 cm^3
• Polarizability: 33.520313 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.01
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 5