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

• ChemBase ID: 458668
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n1c(onc1C(C)C)c1cnc(NCCNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCCNc1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C14H19N5O2/c1-9(2)13-18-14(21-19-13)11-4-5-12(17-8-11)16-7-6-15-10(3)20/h4-5,8-9H,6-7H2,1-3H3,(H,15,20)(H,16,17)
• InChIKey: COIWMLLGJJITCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]acetamide
• IUPAC Traditional name: N-(2-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)acetamide
• Synonyms: N-(2-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4485179
• LogD (pH = 7.4): 1.5684121
• Log P: 1.5701889
• Molar Refractivity: 91.3455 cm^3
• Polarizability: 30.00228 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -3.2
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5