1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 589097
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2ncccc2)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C16H21N5O3/c1-18-12(15(23)19(2)16(18)24)11-14(22)21-9-7-20(8-10-21)13-5-3-4-6-17-13/h3-6,12H,7-11H2,1-2H3
• InChIKey: XPBLILHCJXWFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.180962
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1875198
• LogD (pH = 7.4): -0.36241785
• Log P: -0.3204816
• 摩尔折射率: 87.6896 cm^3
• 极化性: 33.072216 Å^3
• 极化表面积: 77.06 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: 4
• 质子供体: 0
• Log P: -1.53
• LOG S: -1.62
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 3