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

• ChemBase ID: 652425
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1c(onc1CCOC)c1cnc(NC(c2ncccc2C)C)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)NC(c1ncccc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-12-5-4-9-19-17(12)13(2)21-15-7-6-14(11-20-15)18-22-16(23-25-18)8-10-24-3/h4-7,9,11,13H,8,10H2,1-3H3,(H,20,21)
• InChIKey: HKLDWPGXGQCSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.742245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8307369
• LogD (pH = 7.4): 2.9413064
• Log P: 2.9428976
• Molar Refractivity: 107.3719 cm^3
• Polarizability: 36.240192 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -2.53
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 7