methyl 2-[4-(6-methoxypyrimidin-4-yl)-2-oxopiperazin-1-yl]acetate

• ChemBase编号: 586046
• 分子式: C12H16N4O4
• 平均质量: 280.27984
• 单一同位素质量: 280.11715501
• SMILES: N1(c2cc(ncn2)OC)CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)c1ncnc(c1)OC
• InChI: InChI=1S/C12H16N4O4/c1-19-10-5-9(13-8-14-10)15-3-4-16(11(17)6-15)7-12(18)20-2/h5,8H,3-4,6-7H2,1-2H3
• InChIKey: NUXOUWDTCJNEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(6-methoxypyrimidin-4-yl)-2-oxopiperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(6-methoxypyrimidin-4-yl)-2-oxopiperazin-1-yl]acetate
• 别名: methyl [4-(6-methoxy-4-pyrimidinyl)-2-oxo-1-piperazinyl]acetate

理论计算性质

JChem

• Acid pKa: 18.40823
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.29768994
• LogD (pH = 7.4): -0.24100548
• Log P: -0.24023165
• 摩尔折射率: 70.826 cm^3
• 极化性: 26.476114 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.23
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5