6-ethyl-3-(1,2-oxazol-3-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 649291
• 分子式: C12H11N3O2S
• 平均质量: 261.29964
• 单一同位素质量: 261.05719761
• SMILES: c12c(ncn(c1=O)Cc1nocc1)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)Cc1nocc1
• InChI: InChI=1S/C12H11N3O2S/c1-2-9-5-10-11(18-9)13-7-15(12(10)16)6-8-3-4-17-14-8/h3-5,7H,2,6H2,1H3
• InChIKey: RKGXEKBXLGOWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-(1,2-oxazol-3-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• 别名: 6-ethyl-3-(isoxazol-3-ylmethyl)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): 2.155553
• LogD (pH = 7.4): 2.155773
• Log P: 2.1557755
• 摩尔折射率: 69.1745 cm^3
• 极化性: 24.778234 Å^3
• 极化表面积: 58.7 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: 1.09
• LOG S: -2.03
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 3