5-{2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 588468
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H19ClN4O3/c1-11-15(18(26)21-12(2)20-11)9-16(24)22-6-7-23(17(25)10-22)14-5-3-4-13(19)8-14/h3-5,8H,6-7,9-10H2,1-2H3,(H,20,21,26)
• InChIKey: DFZLPYQUOWILBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.12

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.217178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06206438
• LogD (pH = 7.4): 0.056334138
• Log P: 0.06214667
• 摩尔折射率: 97.7215 cm^3
• 极化性: 37.009735 Å^3
• 极化表面积: 82.08 Å^2