methyl({[4-(methylsulfanyl)phenyl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase ID: 491655
• Molecular Formular: C14H17N3S
• Molecular Mass: 259.36988
• Monoisotopic Mass: 259.11431856
• SMILES: n1c(CN(Cc2ccc(SC)cc2)C)cncc1
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1nccnc1)C
• InChI: InChI=1S/C14H17N3S/c1-17(11-13-9-15-7-8-16-13)10-12-3-5-14(18-2)6-4-12/h3-9H,10-11H2,1-2H3
• InChIKey: ZMVZUKYUDSCHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(methylsulfanyl)phenyl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC Traditional name: methyl({[4-(methylsulfanyl)phenyl]methyl})(pyrazin-2-ylmethyl)amine
• Synonyms: N-methyl-1-[4-(methylthio)phenyl]-N-(pyrazin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73866785
• LogD (pH = 7.4): 1.8428856
• Log P: 1.9134599
• Molar Refractivity: 77.1362 cm^3
• Polarizability: 30.077085 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -1.66
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5