5-{3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 399111
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H23N5O3/c1-11-9-13(10-12(2)18-11)21-5-7-22(8-6-21)15(23)4-3-14-16(24)20-17(25)19-14/h9-10,14H,3-8H2,1-2H3,(H2,19,20,24,25)
• InChIKey: GDMFXJRVSRMPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.801607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7223246
• LogD (pH = 7.4): -2.4254482
• Log P: -1.3650659
• 摩尔折射率: 91.5207 cm^3
• 极化性: 34.7516 Å^3
• 极化表面积: 94.64 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.6
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4