4-{4-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 595124
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cc1c(C)nc([nH]c1=O)C)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H21N5O3/c1-12-10-25(16-6-4-15(9-21)5-7-16)19(27)11-24(12)18(26)8-17-13(2)22-14(3)23-20(17)28/h4-7,12H,8,10-11H2,1-3H3,(H,22,23,28)
• InChIKey: JPSPCXIHLNPELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 9.217178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26931065
• LogD (pH = 7.4): -0.27503935
• Log P: -0.2692268
• 摩尔折射率: 103.0571 cm^3
• 极化性: 38.779427 Å^3
• 极化表面积: 105.87 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.12
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3