N-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 539090
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c1(oc(nn1)CC)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCc1nnc(o1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C13H18N6O/c1-2-11-17-18-13(20-11)16-10-5-3-8-19(9-10)12-14-6-4-7-15-12/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,16,18)
• InChIKey: CUIMQPFTQNHSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-pyrimidin-2-ylpiperidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.835298
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0637412
• LogD (pH = 7.4): 1.0657402
• Log P: 1.0659192
• Molar Refractivity: 78.0574 cm^3
• Polarizability: 27.655214 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.61
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4