1-ethyl-4-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 789434
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(=O)n(cnc2c1c(cs2)C)C1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)n1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C13H15N3O2S/c1-3-15-5-9(4-10(15)17)16-7-14-12-11(13(16)18)8(2)6-19-12/h6-7,9H,3-5H2,1-2H3
• InChIKey: OCLIZJXEWRZQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}pyrrolidin-2-one
• 别名: 3-(1-ethyl-5-oxopyrrolidin-3-yl)-5-methylthieno[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): 1.0081497
• LogD (pH = 7.4): 1.0087255
• Log P: 1.0087328
• 摩尔折射率: 73.9524 cm^3
• 极化性: 27.02854 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: 1.19
• LOG S: -2.24
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2