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

• ChemBase编号: 752514
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(c2nnc(cc2)C(C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)c1ccc(nn1)C(C)C)c1cccnc1
• InChI: InChI=1S/C20H24N6O2/c1-13(2)16-5-6-17(25-24-16)26-10-7-14(8-11-26)20(15-4-3-9-21-12-15)18(27)22-19(28)23-20/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H2,22,23,27,28)
• InChIKey: XEFBTWNYJZRSPG-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-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.740558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4188168
• LogD (pH = 7.4): 1.4919477
• Log P: 1.494929
• 摩尔折射率: 105.7922 cm^3
• 极化性: 39.541157 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