1-ethyl-4-({4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 315506
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c12c(=O)n(cnc1scc2)CC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)Cn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C13H15N3O2S/c1-2-15-6-9(5-11(15)17)7-16-8-14-12-10(13(16)18)3-4-19-12/h3-4,8-9H,2,5-7H2,1H3
• InChIKey: DIWCAVAGPIAAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-({4-oxothieno[2,3-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]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): 0.38236645
• LogD (pH = 7.4): 0.3841359
• Log P: 0.38415852
• 摩尔折射率: 74.0052 cm^3
• 极化性: 27.108662 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: 0.79
• LOG S: -1.9
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3