5-{1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 455204
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(c2nnc(cc2)C(C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)c1ccc(nn1)C(C)C)c1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-13(2)15-6-7-17(25-24-15)26-11-8-14(9-12-26)20(16-5-3-4-10-21-16)18(27)22-19(28)23-20/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H2,22,23,27,28)
• InChIKey: WDNYQBHBDKMLIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.684108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8555955
• LogD (pH = 7.4): 1.8782301
• Log P: 1.8807793
• 摩尔折射率: 105.4202 cm^3
• 极化性: 39.54234 Å^3
• 极化表面积: 100.11 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.79
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 4