ethyl 2-(methylsulfanyl)-4-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxylate

• ChemBase编号: 727945
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(nc(ncc1C(=O)OCC)SC)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCOC(=O)c1cnc(nc1N1CCCC(C1)N1CCCC1=O)SC
• InChI: InChI=1S/C17H24N4O3S/c1-3-24-16(23)13-10-18-17(25-2)19-15(13)20-8-4-6-12(11-20)21-9-5-7-14(21)22/h10,12H,3-9,11H2,1-2H3
• InChIKey: GVDWKDDLUHUNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(methylsulfanyl)-4-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-(methylsulfanyl)-4-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxylate
• 别名: ethyl 2-(methylthio)-4-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3456774
• LogD (pH = 7.4): 2.3574786
• Log P: 2.3576312
• 摩尔折射率: 99.34 cm^3
• 极化性: 37.237392 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6