3-[2-(morpholin-4-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 472972
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c12c(=O)n(cnc1scc2)CCN1CCOCC1
• Canonical SMILES: O=c1n(CCN2CCOCC2)cnc2c1ccs2
• InChI: InChI=1S/C12H15N3O2S/c16-12-10-1-8-18-11(10)13-9-15(12)3-2-14-4-6-17-7-5-14/h1,8-9H,2-7H2
• InChIKey: NJGSIJPZNFKQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholin-4-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(morpholin-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28706214
• LogD (pH = 7.4): 0.68657976
• Log P: 0.6949999
• 摩尔折射率: 71.1554 cm^3
• 极化性: 26.26021 Å^3
• 极化表面积: 45.14 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: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.54
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3