4-ethyl-5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-2-amine

• ChemBase ID: 347039
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1ncc(c(n1)CC)C
• Canonical SMILES: CCc1nc(NCCS(=O)(=O)N2CCCC2)ncc1C
• InChI: InChI=1S/C13H22N4O2S/c1-3-12-11(2)10-15-13(16-12)14-6-9-20(18,19)17-7-4-5-8-17/h10H,3-9H2,1-2H3,(H,14,15,16)
• InChIKey: ORAQSWRPZMLOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-ethyl-5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-2-amine
• Synonyms: 4-ethyl-5-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.825806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.831945
• LogD (pH = 7.4): 0.8450219
• Log P: 0.84519136
• Molar Refractivity: 80.6778 cm^3
• Polarizability: 30.718678 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.21
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5