5-[2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione

• ChemBase编号: 820249
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CCN(c2nn3c(ncc3)cc2)CC1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C18H23N7O3/c1-2-6-24-17(27)13(20-18(24)28)12-16(26)23-10-8-22(9-11-23)15-4-3-14-19-5-7-25(14)21-15/h3-5,7,13H,2,6,8-12H2,1H3,(H,20,28)
• InChIKey: MVIKDNAZCSJLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione
• 别名: 5-[2-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.258684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1930072
• LogD (pH = 7.4): 0.23198675
• Log P: 0.23257191
• 摩尔折射率: 111.938 cm^3
• 极化性: 37.903896 Å^3
• 极化表面积: 103.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.28
• 极化表面积: 103.15 Å^2
• 可自由旋转的化学键: 5