[2-(1-methylpyrrolidin-2-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 481535
• Molecular Formular: C15H26N4S
• Molecular Mass: 294.45874
• Monoisotopic Mass: 294.18781785
• SMILES: c1(ncc(cn1)CNCCC1N(CCC1)C)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CNCCC1CCCN1C
• InChI: InChI=1S/C15H26N4S/c1-3-9-20-15-17-11-13(12-18-15)10-16-7-6-14-5-4-8-19(14)2/h11-12,14,16H,3-10H2,1-2H3
• InChIKey: OYFZRRUBFMSANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-methylpyrrolidin-2-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [2-(1-methylpyrrolidin-2-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 2-(1-methylpyrrolidin-2-yl)-N-{[2-(propylthio)pyrimidin-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9861116
• LogD (pH = 7.4): -0.6077974
• Log P: 2.2348087
• Molar Refractivity: 88.0927 cm^3
• Polarizability: 34.20173 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -2.39
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 8