3-{6-ethyl-4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-1-methylpyrrolidin-2-one

• ChemBase编号: 842962
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(ncn(c1=O)C1C(=O)N(CC1)C)sc(c2c1ccccc1)CC
• Canonical SMILES: CCc1sc2c(c1c1ccccc1)c(=O)n(cn2)C1CCN(C1=O)C
• InChI: InChI=1S/C19H19N3O2S/c1-3-14-15(12-7-5-4-6-8-12)16-17(25-14)20-11-22(19(16)24)13-9-10-21(2)18(13)23/h4-8,11,13H,3,9-10H2,1-2H3
• InChIKey: WMTDQALMKOAVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-ethyl-4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-1-methylpyrrolidin-2-one
• IUPAC传统名: 3-{6-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl}-1-methylpyrrolidin-2-one
• 别名: 6-ethyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.311357
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8512661
• LogD (pH = 7.4): 2.8512943
• Log P: 2.8512945
• 摩尔折射率: 99.1202 cm^3
• 极化性: 37.895317 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3