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

• ChemBase编号: 123697
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: N1C(=NCC(C1=O)CC(=O)OC)N1CCN(CC1)C
• Canonical SMILES: COC(=O)CC1CN=C(NC1=O)N1CCN(CC1)C
• InChI: InChI=1S/C12H20N4O3/c1-15-3-5-16(6-4-15)12-13-8-9(11(18)14-12)7-10(17)19-2/h9H,3-8H2,1-2H3,(H,13,14,18)
• InChIKey: UMWRQYHNNDMSHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218050
• PubChem CID: 43841301

理论计算性质

• Acid pKa: 13.281915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1783633
• LogD (pH = 7.4): -1.3159858
• Log P: -0.94346726
• 摩尔折射率: 69.6541 cm^3
• 极化性: 26.81341 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true