2-(2-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 675693
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c12c(c(=O)[nH]c(n1)CCn1c(c3oc(cc3)CO)ncc1)c(c(s2)C)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H18N4O3S/c1-10-11(2)26-18-15(10)17(24)20-14(21-18)5-7-22-8-6-19-16(22)13-4-3-12(9-23)25-13/h3-4,6,8,23H,5,7,9H2,1-2H3,(H,20,21,24)
• InChIKey: RGSBVVPUHWWIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(2-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}ethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(2-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}ethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.045266
• LogD (pH = 7.4): 2.1296782
• Log P: 2.1336224
• Molar Refractivity: 109.9888 cm^3
• Polarizability: 36.85464 Å^3
• Polar Surface Area: 92.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -2.33
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5