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

• ChemBase ID: 626941
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1c(onc1CC(C)C)c1cnc(N(Cc2nc(on2)CC)C)cc1
• Canonical SMILES: CCc1onc(n1)CN(c1ccc(cn1)c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C17H22N6O2/c1-5-16-19-14(22-24-16)10-23(4)15-7-6-12(9-18-15)17-20-13(21-25-17)8-11(2)3/h6-7,9,11H,5,8,10H2,1-4H3
• InChIKey: AQCYNAXPMSWTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1309347
• LogD (pH = 7.4): 4.2066507
• Log P: 4.207711
• Molar Refractivity: 106.5688 cm^3
• Polarizability: 35.267494 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.6
• LOG S: -4.34
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 5