2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 547530
• Molecular Formular: C13H18N4O2S2
• Molecular Mass: 326.43762
• Monoisotopic Mass: 326.08711784
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1c2c(nc(n1)C)scc2
• Canonical SMILES: Cc1nc(NCCS(=O)(=O)N2CCCC2)c2c(n1)scc2
• InChI: InChI=1S/C13H18N4O2S2/c1-10-15-12(11-4-8-20-13(11)16-10)14-5-9-21(18,19)17-6-2-3-7-17/h4,8H,2-3,5-7,9H2,1H3,(H,14,15,16)
• InChIKey: WEFBKBQXAJDJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.827953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.247068
• LogD (pH = 7.4): 1.3806818
• Log P: 1.382686
• Molar Refractivity: 84.7028 cm^3
• Polarizability: 32.643982 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.79
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4