methyl[(3-methylthiophen-2-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase ID: 860489
• Molecular Formular: C14H19N3S
• Molecular Mass: 261.38576
• Monoisotopic Mass: 261.12996862
• SMILES: c1(c(ccs1)C)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1sccc1C
• InChI: InChI=1S/C14H19N3S/c1-11-4-7-18-14(11)10-17(3)12(2)8-13-9-15-5-6-16-13/h4-7,9,12H,8,10H2,1-3H3
• InChIKey: XMPWUINSXWWHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methylthiophen-2-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC Traditional name: methyl[(3-methylthiophen-2-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• Synonyms: N-methyl-N-[(3-methyl-2-thienyl)methyl]-1-pyrazin-2-ylpropan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.92899585
• LogD (pH = 7.4): 0.55268806
• Log P: 2.3651333
• Molar Refractivity: 75.4266 cm^3
• Polarizability: 29.191471 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: 2.07
• LOG S: -1.87
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5