N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 331414
• Molecular Formular: C19H22N8O2
• Molecular Mass: 394.43038
• Monoisotopic Mass: 394.18657198
• SMILES: n1c(noc1CCNC(=O)CN1CCN(c2ncccn2)CC1)c1cnccc1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H22N8O2/c28-16(14-26-9-11-27(12-10-26)19-22-6-2-7-23-19)21-8-4-17-24-18(25-29-17)15-3-1-5-20-13-15/h1-3,5-7,13H,4,8-12,14H2,(H,21,28)
• InChIKey: OJADAWNRHXEFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.650273
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.23331921
• LogD (pH = 7.4): 0.6406661
• Log P: 0.64924693
• Molar Refractivity: 118.4598 cm^3
• Polarizability: 40.540363 Å^3
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.98
• LOG S: -3.77
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 7