methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 533416
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nc(on1)CN(CC1N(Cc2c(C1)cccc2)C)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C19H22N6O/c1-24(12-16-9-14-5-3-4-6-15(14)11-25(16)2)13-18-22-19(23-26-18)17-10-20-7-8-21-17/h3-8,10,16H,9,11-13H2,1-2H3
• InChIKey: LBBCWRHIGNAYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: N-methyl-1-(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0700179
• LogD (pH = 7.4): 0.96566117
• Log P: 1.9862278
• Molar Refractivity: 110.8806 cm^3
• Polarizability: 38.668594 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.73
• LOG S: -0.42
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5