methyl 3-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]-3-oxopropanoate

• ChemBase编号: 124201
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(nc(c(C(=O)CC(=O)OC)cn1)C)N1CCCC1
• Canonical SMILES: COC(=O)CC(=O)c1cnc(nc1C)N1CCCC1
• InChI: InChI=1S/C13H17N3O3/c1-9-10(11(17)7-12(18)19-2)8-14-13(15-9)16-5-3-4-6-16/h8H,3-7H2,1-2H3
• InChIKey: OYXPDWLQWHSFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]-3-oxopropanoate
• IUPAC传统名: methyl 3-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]-3-oxopropanoate
• 别名: methyl 3-(4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl)-3-oxopropanoate

登记号

• PubChem SID: 162218554
• PubChem CID: 49651992

理论计算性质

• Acid pKa: 10.37794
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.969399
• LogD (pH = 7.4): 0.96904534
• Log P: 0.969503
• 摩尔折射率: 70.7454 cm^3
• 极化性: 26.325129 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true