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

• ChemBase编号: 570695
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nnc(cc2)C(C)C)CC1)C
• Canonical SMILES: CC(c1ccc(nn1)N1CCC(CC1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)12-4-5-13(20-19-12)21-8-6-11(7-9-21)16(3)14(22)17-15(23)18-16/h4-5,10-11H,6-9H2,1-3H3,(H2,17,18,22,23)
• InChIKey: PGBHYZOTDFEUSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.160346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3261077
• LogD (pH = 7.4): 1.3439493
• Log P: 1.3449363
• 摩尔折射率: 88.0851 cm^3
• 极化性: 32.705433 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 0.73
• LOG S: -2.14
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3