N4-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 320285
• Molecular Formular: C14H25N5O2S
• Molecular Mass: 327.4456
• Monoisotopic Mass: 327.17289607
• SMILES: S(=O)(=O)(N1C(CCNc2nc(nc(c2C)C)N)CCCC1)C
• Canonical SMILES: Nc1nc(NCCC2CCCCN2S(=O)(=O)C)c(c(n1)C)C
• InChI: InChI=1S/C14H25N5O2S/c1-10-11(2)17-14(15)18-13(10)16-8-7-12-6-4-5-9-19(12)22(3,20)21/h12H,4-9H2,1-3H3,(H3,15,16,17,18)
• InChIKey: YWIKJXMXULEDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• Synonyms: 5,6-dimethyl-N~4~-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.829721
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4908806
• LogD (pH = 7.4): -0.2868112
• Log P: 0.32229334
• Molar Refractivity: 90.0776 cm^3
• Polarizability: 33.70426 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -2.99
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4