1-{2-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 555921
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: N1(C(=O)CN(C(=O)Cn2c(=O)nccc2)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cn1cccnc1=O)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN4O3/c1-12-9-22(14-6-3-2-5-13(14)18)16(24)11-21(12)15(23)10-20-8-4-7-19-17(20)25/h2-8,12H,9-11H2,1H3
• InChIKey: DOGJAMSZBOSYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[4-(2-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 15.200024
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32110843
• LogD (pH = 7.4): 0.32110846
• Log P: 0.3211085
• 摩尔折射率: 92.4081 cm^3
• 极化性: 35.192703 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.7
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3