N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}morpholine-2-carboxamide

• ChemBase ID: 372445
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: n1c(scc1CCNC(=O)C1OCCNC1)c1ccncc1
• Canonical SMILES: O=C(C1OCCNC1)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C15H18N4O2S/c20-14(13-9-17-7-8-21-13)18-6-3-12-10-22-15(19-12)11-1-4-16-5-2-11/h1-2,4-5,10,13,17H,3,6-9H2,(H,18,20)
• InChIKey: HHURMMWLANMICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}morpholine-2-carboxamide
• IUPAC Traditional name: N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}morpholine-2-carboxamide
• Synonyms: N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9928249
• LogD (pH = 7.4): -0.2930913
• Log P: 0.20414247
• Molar Refractivity: 93.2596 cm^3
• Polarizability: 33.089115 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -2.66
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5