N,N-dimethyl-2-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}ethane-1-sulfonamide

• ChemBase ID: 603492
• Molecular Formular: C14H25N5O2S
• Molecular Mass: 327.4456
• Monoisotopic Mass: 327.17289607
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc(c1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(NCCS(=O)(=O)N(C)C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C14H25N5O2S/c1-12-11-13(15-7-10-22(20,21)18(2)3)17-14(16-12)19-8-5-4-6-9-19/h11H,4-10H2,1-3H3,(H,15,16,17)
• InChIKey: XSJWQEKYCDSPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}ethane-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-{[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}ethanesulfonamide
• Synonyms: N,N-dimethyl-2-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9923401
• LogD (pH = 7.4): 0.274112
• Log P: 0.77830416
• Molar Refractivity: 90.3528 cm^3
• Polarizability: 33.777668 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.01
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5