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

• ChemBase编号: 698239
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c12c(=O)n(cnc1scc2C)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C13H15N3O2S/c1-9-7-19-12-11(9)13(18)16(8-14-12)6-5-15-4-2-3-10(15)17/h7-8H,2-6H2,1H3
• InChIKey: CDARSDLMYOTOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}ethyl)pyrrolidin-2-one
• 别名: 5-methyl-3-[2-(2-oxopyrrolidin-1-yl)ethyl]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): 0.8801659
• LogD (pH = 7.4): 0.8808108
• Log P: 0.880819
• 摩尔折射率: 74.2886 cm^3
• 极化性: 27.028524 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: 0.51
• LOG S: -1.66
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3