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

• ChemBase编号: 606356
• 分子式: C13H12N2O2S2
• 平均质量: 292.37658
• 单一同位素质量: 292.03401963
• SMILES: c12c(=O)n(cnc1ccs2)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C13H12N2O2S2/c1-17-10(11-3-2-5-18-11)7-15-8-14-9-4-6-19-12(9)13(15)16/h2-6,8,10H,7H2,1H3
• InChIKey: MHWRJUCOTKNBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-2-(thiophen-2-yl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-methoxy-2-(thiophen-2-yl)ethyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[2-methoxy-2-(2-thienyl)ethyl]thieno[3,2-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): 2.5111582
• LogD (pH = 7.4): 2.5114417
• Log P: 2.5114453
• 摩尔折射率: 76.9022 cm^3
• 极化性: 28.194822 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.88
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4