N-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methanesulfonamide

• ChemBase ID: 461631
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: S(=O)(=O)(NC1CCN(C(=O)c2cnc(nc2)CC)CC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H20N4O3S/c1-3-12-14-8-10(9-15-12)13(18)17-6-4-11(5-7-17)16-21(2,19)20/h8-9,11,16H,3-7H2,1-2H3
• InChIKey: NCXZNJPHHZLBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methanesulfonamide
• IUPAC Traditional name: N-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methanesulfonamide
• Synonyms: N-{1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80706525
• LogD (pH = 7.4): -0.80708253
• Log P: -0.80705255
• Molar Refractivity: 79.272 cm^3
• Polarizability: 30.708742 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.44
• LOG S: -1.56
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3