ethyl({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 423728
• Molecular Formular: C16H22N4S
• Molecular Mass: 302.43768
• Monoisotopic Mass: 302.15651772
• SMILES: c1(ncc(CN(Cc2ccncc2)CC)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C16H22N4S/c1-3-9-21-16-18-10-15(11-19-16)13-20(4-2)12-14-5-7-17-8-6-14/h5-8,10-11H,3-4,9,12-13H2,1-2H3
• InChIKey: NBUFYDWUFSUDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: ethyl({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: N-{[2-(propylthio)pyrimidin-5-yl]methyl}-N-(pyridin-4-ylmethyl)ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.58
• LOG S: -1.3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 90.496 cm^3
• Polarizability: 34.7313 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98729277
• LogD (pH = 7.4): 2.6071537
• Log P: 2.9372964