4-[2-(3-methoxyphenoxy)ethyl]-7-methylthieno[3,2-d]pyrimidine

• ChemBase编号: 335832
• 分子式: C16H16N2O2S
• 平均质量: 300.37544
• 单一同位素质量: 300.09324876
• SMILES: c12scc(c1ncnc2CCOc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCCc1ncnc2c1scc2C
• InChI: InChI=1S/C16H16N2O2S/c1-11-9-21-16-14(17-10-18-15(11)16)6-7-20-13-5-3-4-12(8-13)19-2/h3-5,8-10H,6-7H2,1-2H3
• InChIKey: XCUNVGQQSMTBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenoxy)ethyl]-7-methylthieno[3,2-d]pyrimidine
• IUPAC传统名: 4-[2-(3-methoxyphenoxy)ethyl]-7-methylthieno[3,2-d]pyrimidine
• 别名: 4-[2-(3-methoxyphenoxy)ethyl]-7-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5526104
• LogD (pH = 7.4): 3.5526466
• Log P: 3.552647
• 摩尔折射率: 82.4478 cm^3
• 极化性: 32.86549 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.7
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 5