6-(2-chlorophenyl)-2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 644596
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2CC(=O)NCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C21H19ClN4O2/c22-17-4-2-1-3-16(17)18-11-19(27)25-21(24-18)15-7-5-14(6-8-15)12-26-10-9-23-20(28)13-26/h1-8,11H,9-10,12-13H2,(H,23,28)(H,24,25,27)
• InChIKey: NSMZIUFGEDUJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-chlorophenyl)-2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-(2-chlorophenyl)-2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.793059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1807685
• LogD (pH = 7.4): 1.8730704
• Log P: 1.9116282
• 摩尔折射率: 109.8853 cm^3
• 极化性: 41.39475 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.45
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4