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

• ChemBase编号: 771337
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: C1(=O)N(CCN(C(=O)Cn2c(=O)[nH]c(=O)cc2)C1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c1-12-17(25)22(13-3-5-14(27-2)6-4-13)10-9-21(12)16(24)11-20-8-7-15(23)19-18(20)26/h3-8,12H,9-11H2,1-2H3,(H,19,23,26)
• InChIKey: HPSBBVIMTIMTJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49732712
• LogD (pH = 7.4): -0.4992303
• Log P: -0.4973028
• 摩尔折射率: 95.0321 cm^3
• 极化性: 36.33716 Å^3
• 极化表面积: 99.26 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: 1
• Log P: -0.17
• LOG S: -3.08
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 4