{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase ID: 608584
• Molecular Formular: C12H17N5S
• Molecular Mass: 263.36188
• Monoisotopic Mass: 263.12046657
• SMILES: c1(ncc(CN(Cc2ncc[nH]2)C)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C12H17N5S/c1-3-18-12-15-6-10(7-16-12)8-17(2)9-11-13-4-5-14-11/h4-7H,3,8-9H2,1-2H3,(H,13,14)
• InChIKey: RCKYOTZFRUUHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC Traditional name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• Synonyms: 1-[2-(ethylthio)pyrimidin-5-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4397827
• LogD (pH = 7.4): 1.1959083
• Log P: 1.2303349
• Molar Refractivity: 75.6621 cm^3
• Polarizability: 28.75179 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -0.98
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6