5-{2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 790081
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: N1(C(=O)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O5/c1-26-13-5-3-2-4-12(13)21-7-6-20(10-15(21)23)14(22)8-11-9-18-17(25)19-16(11)24/h2-5,9H,6-8,10H2,1H3,(H2,18,19,24,25)
• InChIKey: GVWCKWBFVTVSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2478778
• LogD (pH = 7.4): -1.2501302
• Log P: -1.247849
• 摩尔折射率: 90.1804 cm^3
• 极化性: 34.513016 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.13
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 4