4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-(2-methylbutyl)thieno[2,3-d]pyrimidine

• ChemBase编号: 242525
• 分子式: C21H25ClN2O2S
• 平均质量: 404.9534
• 单一同位素质量: 404.13252673
• SMILES: c12c(nc(nc2Cl)c2cc(c(cc2)OCC)OC)sc(c1CC(CC)C)C
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(Cl)c2c(n1)sc(c2CC(CC)C)C
• InChI: InChI=1S/C21H25ClN2O2S/c1-6-12(3)10-15-13(4)27-21-18(15)19(22)23-20(24-21)14-8-9-16(26-7-2)17(11-14)25-5/h8-9,11-12H,6-7,10H2,1-5H3
• InChIKey: KHZYOKOAXKIQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-(2-methylbutyl)thieno[2,3-d]pyrimidine
• IUPAC传统名: 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-(2-methylbutyl)thieno[2,3-d]pyrimidine
• 别名: 4-Chloro-2-(4-ethoxy-3-methoxy-phenyl)-6-methyl-5-(2-methyl-butyl)-thieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD06660737
• PubChem SID: 164298435
• PubChem CID: 4961654

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.168324
• LogD (pH = 7.4): 7.168326
• Log P: 7.168326
• 摩尔折射率: 123.4163 cm^3
• 极化性: 44.035168 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.93

产品相关信息

• 纯度: 95%