5-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 331391
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C15H19N5O3/c1-10-3-2-4-16-13(10)20-7-5-19(6-8-20)12(21)9-11-14(22)18-15(23)17-11/h2-4,11H,5-9H2,1H3,(H2,17,18,22,23)
• InChIKey: LRDXTEOTQQWGHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.626072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4135959
• LogD (pH = 7.4): -0.37204334
• Log P: -0.25441232
• 摩尔折射率: 82.9374 cm^3
• 极化性: 31.170973 Å^3
• 极化表面积: 94.64 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: 2
• Log P: -1.06
• LOG S: -1.92
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 3