2-{[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 435798
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(N1CCN(Cc2c(C#N)cccc2)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C19H21N5O/c1-2-18-21-12-17(13-22-18)19(25)24-9-7-23(8-10-24)14-16-6-4-3-5-15(16)11-20/h3-6,12-13H,2,7-10,14H2,1H3
• InChIKey: WANKBHSRUYFLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]methyl}benzonitrile
• 别名: 2-({4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6003941
• LogD (pH = 7.4): 1.8548995
• Log P: 1.859335
• 摩尔折射率: 97.2297 cm^3
• 极化性: 36.408203 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: 0.13
• LOG S: -3.33
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4