methyl 2-[6-oxo-2-(pyrrolidin-1-yl)-1,4,5,6-tetrahydropyrimidin-5-yl]acetate

• ChemBase编号: 123572
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: N1C(=NCC(C1=O)CC(=O)OC)N1CCCC1
• Canonical SMILES: COC(=O)CC1CN=C(NC1=O)N1CCCC1
• InChI: InChI=1S/C11H17N3O3/c1-17-9(15)6-8-7-12-11(13-10(8)16)14-4-2-3-5-14/h8H,2-7H2,1H3,(H,12,13,16)
• InChIKey: JIKVSDQTJPHTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[6-oxo-2-(pyrrolidin-1-yl)-1,4,5,6-tetrahydropyrimidin-5-yl]acetate
• IUPAC传统名: methyl 2-[4-oxo-2-(pyrrolidin-1-yl)-5,6-dihydro-3H-pyrimidin-5-yl]acetate
• 别名: methyl 2-(6-oxo-2-(pyrrolidin-1-yl)-1,4,5,6-tetrahydropyrimidin-5-yl)acetate

登记号

• PubChem SID: 162217925
• PubChem CID: 43841299

理论计算性质

• Acid pKa: 13.286358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0235908
• LogD (pH = 7.4): -0.59934825
• Log P: -0.38478938
• 摩尔折射率: 61.145 cm^3
• 极化性: 23.457825 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true