ethyl 2-(methylsulfanyl)-4-(quinolin-8-yl)pyrimidine-5-carboxylate

• ChemBase编号: 766844
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: c1(c(C(=O)OCC)cnc(n1)SC)c1c2ncccc2ccc1
• Canonical SMILES: CCOC(=O)c1cnc(nc1c1cccc2c1nccc2)SC
• InChI: InChI=1S/C17H15N3O2S/c1-3-22-16(21)13-10-19-17(23-2)20-15(13)12-8-4-6-11-7-5-9-18-14(11)12/h4-10H,3H2,1-2H3
• InChIKey: APQNRJDLKFUETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(methylsulfanyl)-4-(quinolin-8-yl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-(methylsulfanyl)-4-(quinolin-8-yl)pyrimidine-5-carboxylate
• 别名: ethyl 2-(methylthio)-4-quinolin-8-ylpyrimidine-5-carboxylate

理论计算性质

JChem

• Log P: 3.907754
• 摩尔折射率: 90.8866 cm^3
• 极化性: 37.330883 Å^3
• 极化表面积: 64.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9028459
• LogD (pH = 7.4): 3.9076917

Provided by Chembridge

• Log P: 2.77
• LOG S: -3.94
• 极化表面积: 64.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0