N-(oxan-2-ylmethyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 348529
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c(onc1C(C)C)c1cnc(NCC2OCCCC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCC1CCCCO1)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)15-19-16(22-20-15)12-6-7-14(17-9-12)18-10-13-5-3-4-8-21-13/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,17,18)
• InChIKey: LOSIXIXSPGCPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-2-ylmethyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(oxan-2-ylmethyl)pyridin-2-amine
• Synonyms: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.110204
• LogD (pH = 7.4): 3.2270637
• Log P: 3.2287886
• Molar Refractivity: 96.8076 cm^3
• Polarizability: 32.421947 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.45711
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.84
• LOG S: -4.58
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5