1-(1-methyl-1H-imidazol-2-yl)-2-({thieno[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 716929
• Molecular Formular: C12H13N5OS
• Molecular Mass: 275.32952
• Monoisotopic Mass: 275.08408106
• SMILES: c1(n(ccn1)C)C(CNc1c2c(ncn1)scc2)O
• Canonical SMILES: OC(c1nccn1C)CNc1ncnc2c1ccs2
• InChI: InChI=1S/C12H13N5OS/c1-17-4-3-13-11(17)9(18)6-14-10-8-2-5-19-12(8)16-7-15-10/h2-5,7,9,18H,6H2,1H3,(H,14,15,16)
• InChIKey: HTLMMILLBQTJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-imidazol-2-yl)-2-({thieno[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 1-(1-methylimidazol-2-yl)-2-{thieno[2,3-d]pyrimidin-4-ylamino}ethanol
• Synonyms: 1-(1-methyl-1H-imidazol-2-yl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.195757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41928574
• LogD (pH = 7.4): 0.77735394
• Log P: 0.78515786
• Molar Refractivity: 74.351 cm^3
• Polarizability: 27.695297 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -1.52
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4