4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 589754
• Molecular Formular: C14H20N4O2S2
• Molecular Mass: 340.4642
• Monoisotopic Mass: 340.1027679
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CCS(=O)(=O)CC1
• Canonical SMILES: NCCc1nc(N2CCS(=O)(=O)CC2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C14H20N4O2S2/c1-9-10(2)21-14-12(9)13(16-11(17-14)3-4-15)18-5-7-22(19,20)8-6-18/h3-8,15H2,1-2H3
• InChIKey: XFFHLOZHQKULIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 2-[4-(1,1-dioxidothiomorpholin-4-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2706546
• LogD (pH = 7.4): 0.1631884
• Log P: 1.7634544
• Molar Refractivity: 89.1399 cm^3
• Polarizability: 34.69076 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -1.3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3