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

• ChemBase编号: 679528
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C15H19N5O3/c1-11-3-2-4-16-14(11)19-7-5-18(6-8-19)13(22)10-20-9-12(21)17-15(20)23/h2-4H,5-10H2,1H3,(H,17,21,23)
• InChIKey: VGUCMALDQBIYNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.618577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6388886
• LogD (pH = 7.4): -0.59736574
• Log P: -0.4797053
• 摩尔折射率: 83.3894 cm^3
• 极化性: 31.170973 Å^3
• 极化表面积: 85.85 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: 1
• Log P: -0.76
• LOG S: -2.17
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3