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

• ChemBase ID: 689561
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(n(ccn1)CCN1CCC(CC1)O)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1CCN1CCC(CC1)O
• InChI: InChI=1S/C17H25N5OS/c1-2-11-24-17-19-12-14(13-20-17)16-18-5-8-22(16)10-9-21-6-3-15(23)4-7-21/h5,8,12-13,15,23H,2-4,6-7,9-11H2,1H3
• InChIKey: JOWKVIZTPIRETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.5989714
• Molar Refractivity: 109.4455 cm^3
• Polarizability: 38.455433 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.179286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5679159
• LogD (pH = 7.4): 0.3654661

供应商提供(Chembridge)

• Log P: 1.47
• LOG S: -1.98
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1