5-methanesulfonyl-2-methyl-4-(piperidin-3-yl)pyrimidine

• ChemBase ID: 449727
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)C)C1CNCCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C11H17N3O2S/c1-8-13-7-10(17(2,15)16)11(14-8)9-4-3-5-12-6-9/h7,9,12H,3-6H2,1-2H3
• InChIKey: SRHHXSZSDGHNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-4-(piperidin-3-yl)pyrimidine
• IUPAC Traditional name: 5-methanesulfonyl-2-methyl-4-(piperidin-3-yl)pyrimidine
• Synonyms: 2-methyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.559559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4466517
• LogD (pH = 7.4): -2.0780518
• Log P: -0.22575116
• Molar Refractivity: 66.2194 cm^3
• Polarizability: 26.244593 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.94
• LOG S: 0.59
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2