N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 849475
• Molecular Formular: C12H20N4O2S
• Molecular Mass: 284.3778
• Monoisotopic Mass: 284.1306969
• SMILES: S(=O)(=O)(N1C(CCNc2ncncc2)CCCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCCC1CCNc1ccncn1
• InChI: InChI=1S/C12H20N4O2S/c1-19(17,18)16-9-3-2-4-11(16)5-8-14-12-6-7-13-10-15-12/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14,15)
• InChIKey: GHSQHUJXIXBXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyrimidin-4-amine
• Synonyms: N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40894774
• LogD (pH = 7.4): -0.17639875
• Log P: -0.17235827
• Molar Refractivity: 75.7985 cm^3
• Polarizability: 29.032164 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: 1.3
• LOG S: -1.8
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4