2-methoxyethyl 4-chloro-5-methyl-2-(pyridin-3-yl)thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 232938
• 分子式: C16H14ClN3O3S
• 平均质量: 363.81866
• 单一同位素质量: 363.04444
• SMILES: c12c(sc(c1C)C(=O)OCCOC)nc(nc2Cl)c1cnccc1
• Canonical SMILES: COCCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)c1cccnc1
• InChI: InChI=1S/C16H14ClN3O3S/c1-9-11-13(17)19-14(10-4-3-5-18-8-10)20-15(11)24-12(9)16(21)23-7-6-22-2/h3-5,8H,6-7H2,1-2H3
• InChIKey: QVMDFNIEXOEFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-chloro-5-methyl-2-(pyridin-3-yl)thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-chloro-5-methyl-2-(pyridin-3-yl)thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: 2-methoxyethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD06660681
• PubChem SID: 164288848
• PubChem CID: 4657584

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.836594
• LogD (pH = 7.4): 3.8447855
• Log P: 3.844891
• 摩尔折射率: 103.0294 cm^3
• 极化性: 36.017975 Å^3
• 极化表面积: 74.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.519

产品相关信息

• 纯度: 95%