ethyl 4-(6-methoxypyridin-3-yl)-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 753953
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: c1(c(nc(nc1)SC)c1cnc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1c1ccc(nc1)OC)SC
• InChI: InChI=1S/C14H15N3O3S/c1-4-20-13(18)10-8-16-14(21-3)17-12(10)9-5-6-11(19-2)15-7-9/h5-8H,4H2,1-3H3
• InChIKey: IVUVFXGOQKMFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-methoxypyridin-3-yl)-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(6-methoxypyridin-3-yl)-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: ethyl 4-(6-methoxypyridin-3-yl)-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): 2.9690945
• LogD (pH = 7.4): 2.9692116
• Log P: 2.969213
• 摩尔折射率: 81.5851 cm^3
• 极化性: 32.306942 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.88
• 极化表面积: 74.2 Å^2
• 可自由旋转的化学键: 6