5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 749850
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)c1ccc(nn1)C)c1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-12-4-5-15(23-22-12)24-9-6-13(7-10-24)18(14-3-2-8-19-11-14)16(25)20-17(26)21-18/h2-5,8,11,13H,6-7,9-10H2,1H3,(H2,20,21,25,26)
• InChIKey: QGJLSTKCMMLORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.742088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.16029026
• LogD (pH = 7.4): 0.24823178
• Log P: 0.25140685
• 摩尔折射率: 96.5908 cm^3
• 极化性: 35.87331 Å^3
• 极化表面积: 100.11 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: 2
• Log P: 0.08
• LOG S: -3.15
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 3