4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 332080
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C18H17N5O2/c1-2-16-20-10-14(11-21-16)18(25)22-7-8-23(17(24)12-22)15-5-3-13(9-19)4-6-15/h3-6,10-11H,2,7-8,12H2,1H3
• InChIKey: BGUDQTXBAITQKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289888
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9876308
• LogD (pH = 7.4): 0.9876427
• Log P: 0.9876429
• 摩尔折射率: 92.0758 cm^3
• 极化性: 34.268593 Å^3
• 极化表面积: 90.19 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: 0
• Log P: -0.15
• LOG S: -3.09
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 3