2-(4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 661008
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)c2c(C)cccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H21N5O/c1-17-6-2-4-8-20(17)23-25-13-18(14-26-23)15-27-10-11-28(22(29)16-27)21-9-5-3-7-19(21)12-24/h2-9,13-14H,10-11,15-16H2,1H3
• InChIKey: WZEWQDMXKRPPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 2-(4-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 17.50031
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.233547
• LogD (pH = 7.4): 3.3630261
• Log P: 3.364954
• 摩尔折射率: 122.9477 cm^3
• 极化性: 43.213646 Å^3
• 极化表面积: 73.12 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.67
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4