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编号: 675693
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 2-(2-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}ethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-(2-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}ethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.521595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.045266
• LogD (pH = 7.4): 2.1296782
• Log P: 2.1336224
• 摩尔折射率: 109.9888 cm^3
• 极化性: 36.85464 Å^3
• 极化表面积: 92.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.33
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 5