2-ethyl-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 853058
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(C(=O)NCCCOc2cnccc2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C15H18N4O2/c1-2-14-18-9-12(10-19-14)15(20)17-7-4-8-21-13-5-3-6-16-11-13/h3,5-6,9-11H,2,4,7-8H2,1H3,(H,17,20)
• InChIKey: WZPYMZMKXUTRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[3-(pyridin-3-yloxy)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-[3-(3-pyridinyloxy)propyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.201937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58446985
• LogD (pH = 7.4): 0.6539037
• Log P: 0.6548839
• Molar Refractivity: 79.2094 cm^3
• Polarizability: 29.896868 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.11
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7