{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase ID: 614556
• Molecular Formular: C14H23N3OS
• Molecular Mass: 281.41692
• Monoisotopic Mass: 281.15618337
• SMILES: c1(ncc(CN(CC2OCCCC2)C)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C14H23N3OS/c1-3-19-14-15-8-12(9-16-14)10-17(2)11-13-6-4-5-7-18-13/h8-9,13H,3-7,10-11H2,1-2H3
• InChIKey: VRTRFCORLDNKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC Traditional name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• Synonyms: 1-[2-(ethylthio)pyrimidin-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33737552
• LogD (pH = 7.4): 2.0082252
• Log P: 2.414323
• Molar Refractivity: 81.6234 cm^3
• Polarizability: 31.515827 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -1.89
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6