2-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 862477
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O4S/c1-3-12-14-6-10(7-15-12)13(18)16-8-11-9-17(4-5-21-11)22(2,19)20/h6-7,11H,3-5,8-9H2,1-2H3,(H,16,18)
• InChIKey: KKBUYHCCOBNHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.166625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.072242
• LogD (pH = 7.4): -1.0722302
• Log P: -1.0722294
• Molar Refractivity: 80.5847 cm^3
• Polarizability: 31.452585 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.07
• LOG S: -1.99
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 4