ethyl 4-chloro-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 232649
• 分子式: C15H18ClN3O3S
• 平均质量: 355.83972
• 单一同位素质量: 355.07574013
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CN1CCOCC1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CN1CCOCC1
• InChI: InChI=1S/C15H18ClN3O3S/c1-3-22-15(20)12-9(2)11-13(16)17-10(18-14(11)23-12)8-19-4-6-21-7-5-19/h3-8H2,1-2H3
• InChIKey: DJIDWYASWSVLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 4-chloro-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 4-chloro-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD04614038
• PubChem SID: 164288559
• PubChem CID: 2466476

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2990296
• LogD (pH = 7.4): 3.301904
• Log P: 3.3019407
• 摩尔折射率: 90.6082 cm^3
• 极化性: 34.833153 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 110 - 112°C
• 疏水性(logP): 2.382

产品相关信息

• 纯度: 95%