3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-N-methylpyridin-2-amine

• ChemBase ID: 594562
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: n1c(noc1CC(C)C)CN(Cc1c(nccc1)NC)CC
• Canonical SMILES: CCN(Cc1cccnc1NC)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H25N5O/c1-5-21(10-13-7-6-8-18-16(13)17-4)11-14-19-15(22-20-14)9-12(2)3/h6-8,12H,5,9-11H2,1-4H3,(H,17,18)
• InChIKey: IKFINLHFWBABJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3989642
• LogD (pH = 7.4): 2.79856
• Log P: 2.8059888
• Molar Refractivity: 90.6563 cm^3
• Polarizability: 33.28903 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -2.39
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 8