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

• ChemBase编号: 60936
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: N1C(=NCC(C1=O)CC(=O)OC)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C1=NCC(C(=O)N1)CC(=O)OC
• InChI: InChI=1S/C13H22N4O3/c1-3-16-4-6-17(7-5-16)13-14-9-10(12(19)15-13)8-11(18)20-2/h10H,3-9H2,1-2H3,(H,14,15,19)
• InChIKey: SPOLJZXSKFCWOX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13817372
• PubChem SID: 162026677
• PubChem CID: 43841302

理论计算性质

• Acid pKa: 13.281914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0594554
• LogD (pH = 7.4): -1.0829005
• Log P: -0.5866593
• 摩尔折射率: 74.4027 cm^3
• 极化性: 28.642265 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false