5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 488251
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(oc(nn1)C)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1nnc(o1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C14H19N5O2/c1-11-17-18-14(21-11)16-10-13(12-3-2-4-15-9-12)19-5-7-20-8-6-19/h2-4,9,13H,5-8,10H2,1H3,(H,16,18)
• InChIKey: SIKNLWPJGMYATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-methyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7547011
• LogD (pH = 7.4): -0.40555573
• Log P: -0.39850977
• Molar Refractivity: 80.3109 cm^3
• Polarizability: 29.606972 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.232874

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.55
• LOG S: 0.54
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 5