4-[5-(2-chlorophenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]-1-methylpyrrolidin-2-one

• ChemBase编号: 565353
• 分子式: C17H14ClN3O2S
• 平均质量: 359.82996
• 单一同位素质量: 359.04952538
• SMILES: c12c(=O)n(cnc2scc1c1c(Cl)cccc1)C1CC(=O)N(C1)C
• Canonical SMILES: O=C1CC(CN1C)n1cnc2c(c1=O)c(cs2)c1ccccc1Cl
• InChI: InChI=1S/C17H14ClN3O2S/c1-20-7-10(6-14(20)22)21-9-19-16-15(17(21)23)12(8-24-16)11-4-2-3-5-13(11)18/h2-5,8-10H,6-7H2,1H3
• InChIKey: KJQQMCRISKAQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-chlorophenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]-1-methylpyrrolidin-2-one
• IUPAC传统名: 4-[5-(2-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-1-methylpyrrolidin-2-one
• 别名: 5-(2-chlorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3896966
• LogD (pH = 7.4): 2.3897727
• Log P: 2.3897736
• 摩尔折射率: 94.1036 cm^3
• 极化性: 36.200024 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.97
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2