5-methanesulfonyl-N-(2-phenylethyl)-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 856678
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCc1ccccc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-25(23,24)16-13-21-18(20-11-9-14-6-3-2-4-7-14)22-17(16)15-8-5-10-19-12-15/h2-4,6-7,13,15,19H,5,8-12H2,1H3,(H,20,21,22)
• InChIKey: YLABSGDEQRBILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-N-(2-phenylethyl)-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-methanesulfonyl-N-(2-phenylethyl)-4-(piperidin-3-yl)pyrimidin-2-amine
• Synonyms: 5-(methylsulfonyl)-N-(2-phenylethyl)-4-piperidin-3-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387417
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6892135
• LogD (pH = 7.4): -0.43535987
• Log P: 1.445598
• Molar Refractivity: 101.1024 cm^3
• Polarizability: 38.79346 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -1.69
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6