2-ethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 341100
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(nc(cs1)CNC(=O)c1cnc(nc1)CC)N1CCOCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C15H19N5O2S/c1-2-13-16-7-11(8-17-13)14(21)18-9-12-10-23-15(19-12)20-3-5-22-6-4-20/h7-8,10H,2-6,9H2,1H3,(H,18,21)
• InChIKey: JSICXJCRYPIWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.989424
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2833374
• LogD (pH = 7.4): 1.2837043
• Log P: 1.28371
• Molar Refractivity: 88.2239 cm^3
• Polarizability: 32.743748 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.33
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5