N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 414725
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1nc(on1)CC)C1CNCCC1
• Canonical SMILES: CCc1onc(n1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O3S/c1-3-13-19-12(21-24-13)9-18-15-17-8-11(25(2,22)23)14(20-15)10-5-4-6-16-7-10/h8,10,16H,3-7,9H2,1-2H3,(H,17,18,20)
• InChIKey: QDQUIUPRMATPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• Synonyms: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.6082084
• Log P: 0.27640322
• Molar Refractivity: 95.5418 cm^3
• Polarizability: 35.85242 Å^3
• Polar Surface Area: 122.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.811952
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.953998

供应商提供(Chembridge)

• Log P: -0.94
• LOG S: -1.37
• Polar Surface Area: 122.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 2