[2-(1H-imidazol-4-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 538614
• Molecular Formular: C13H19N5S
• Molecular Mass: 277.38846
• Monoisotopic Mass: 277.13611663
• SMILES: c1(ncc(cn1)CNCCc1nc[nH]c1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CNCCc1nc[nH]c1
• InChI: InChI=1S/C13H19N5S/c1-2-5-19-13-16-7-11(8-17-13)6-14-4-3-12-9-15-10-18-12/h7-10,14H,2-6H2,1H3,(H,15,18)
• InChIKey: YAAVCLOHFYCGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-4-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [2-(1H-imidazol-4-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 2-(1H-imidazol-4-yl)-N-{[2-(propylthio)pyrimidin-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9364301
• LogD (pH = 7.4): 0.09292476
• Log P: 1.6151276
• Molar Refractivity: 79.7416 cm^3
• Polarizability: 30.518343 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -1.08
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8