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

• ChemBase编号: 542746
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: N1(C(=O)Cn2c(=O)[nH]c(=O)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H22N4O4/c1-3-4-5-11-14(22)17(2)8-9-19(11)13(21)10-18-7-6-12(20)16-15(18)23/h6-7,11H,3-5,8-10H2,1-2H3,(H,16,20,23)
• InChIKey: GFXSOCKIAORGAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5859546
• LogD (pH = 7.4): -0.5878577
• Log P: -0.5859303
• 摩尔折射率: 82.5173 cm^3
• 极化性: 31.607021 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.7
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5