ethyl 4-(2,6-dimethoxyphenyl)-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 630129
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: c1(c(C(=O)OCC)cnc(n1)SC)c1c(OC)cccc1OC
• Canonical SMILES: CCOC(=O)c1cnc(nc1c1c(OC)cccc1OC)SC
• InChI: InChI=1S/C16H18N2O4S/c1-5-22-15(19)10-9-17-16(23-4)18-14(10)13-11(20-2)7-6-8-12(13)21-3/h6-9H,5H2,1-4H3
• InChIKey: BTSOLRYMMQHBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2,6-dimethoxyphenyl)-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(2,6-dimethoxyphenyl)-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: ethyl 4-(2,6-dimethoxyphenyl)-2-(methylthio)pyrimidine-5-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4347541
• LogD (pH = 7.4): 3.4347568
• Log P: 3.4347568
• 摩尔折射率: 89.8917 cm^3
• 极化性: 35.7236 Å^3
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.81
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 7