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

• ChemBase ID: 830164
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: c1(c2c(nc(n1)C)scc2)N(CC(O)CO)C
• Canonical SMILES: CN(c1nc(C)nc2c1ccs2)CC(CO)O
• InChI: InChI=1S/C11H15N3O2S/c1-7-12-10(14(2)5-8(16)6-15)9-3-4-17-11(9)13-7/h3-4,8,15-16H,5-6H2,1-2H3
• InChIKey: HSUQMKLXYFCBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.16359
• LogD (pH = 7.4): 1.2719473
• Log P: 1.2735236
• Molar Refractivity: 67.6363 cm^3
• Polarizability: 25.598228 Å^3
• Polar Surface Area: 69.48 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: 1.29
• LOG S: -2.15
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4