2-methyl-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propane-1,3-diol

• ChemBase ID: 395124
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: c1(c2c(nc(n1)C)scc2)NC(CO)(CO)C
• Canonical SMILES: OCC(Nc1nc(C)nc2c1ccs2)(CO)C
• InChI: InChI=1S/C11H15N3O2S/c1-7-12-9(14-11(2,5-15)6-16)8-3-4-17-10(8)13-7/h3-4,15-16H,5-6H2,1-2H3,(H,12,13,14)
• InChIKey: ZTQDPPLQYRMAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propane-1,3-diol
• IUPAC Traditional name: 2-methyl-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propane-1,3-diol
• Synonyms: 2-methyl-2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381326
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6674409
• LogD (pH = 7.4): 0.78100824
• Log P: 0.7826727
• Molar Refractivity: 68.0397 cm^3
• Polarizability: 25.59828 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -2.35
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4