1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 542228
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: c1(C2CN(C(=O)CSc3ncccn3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CSc1ncccn1)C
• InChI: InChI=1S/C18H26N6OS/c1-22(2)11-12-23-10-8-19-17(23)15-5-3-9-24(13-15)16(25)14-26-18-20-6-4-7-21-18/h4,6-8,10,15H,3,5,9,11-14H2,1-2H3
• InChIKey: KQELJSLVBYPIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethanone
• Synonyms: N,N-dimethyl-2-(2-{1-[(pyrimidin-2-ylthio)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.726353
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.6485255
• LogD (pH = 7.4): -0.6929877
• Log P: 0.8363225
• Molar Refractivity: 105.2285 cm^3
• Polarizability: 40.214706 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -2.79
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7