6-[2-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)ethyl]pyrimidin-4-ol

• ChemBase ID: 500720
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: c1(c2scc(c2)CN(C)C)n(ccn1)CCc1cc(ncn1)O
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1CCc1ncnc(c1)O)C
• InChI: InChI=1S/C16H19N5OS/c1-20(2)9-12-7-14(23-10-12)16-17-4-6-21(16)5-3-13-8-15(22)19-11-18-13/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,18,19,22)
• InChIKey: HQDMGOFJXHWHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)ethyl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[2-(2-{4-[(dimethylamino)methyl]thiophen-2-yl}imidazol-1-yl)ethyl]pyrimidin-4-ol
• Synonyms: 6-[2-(2-{4-[(dimethylamino)methyl]-2-thienyl}-1H-imidazol-1-yl)ethyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.423431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76389706
• LogD (pH = 7.4): 1.145896
• Log P: 2.2321064
• Molar Refractivity: 102.1922 cm^3
• Polarizability: 35.062477 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -1.66
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6