N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 374339
• 分子式: C22H24N8O2S
• 平均质量: 464.54336
• 单一同位素质量: 464.17429305
• SMILES: c12n(cc(n1)CNC(=O)COc1nnc(N3CCN(c4ncccc4)CC3)cc1)cc(s2)C
• Canonical SMILES: O=C(NCc1cn2c(n1)sc(c2)C)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H24N8O2S/c1-16-13-30-14-17(25-22(30)33-16)12-24-20(31)15-32-21-6-5-19(26-27-21)29-10-8-28(9-11-29)18-4-2-3-7-23-18/h2-7,13-14H,8-12,15H2,1H3,(H,24,31)
• InChIKey: XFWZMFGSIJTMCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.543301
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.305879
• LogD (pH = 7.4): 2.1543972
• Log P: 2.1966436
• 摩尔折射率: 139.393 cm^3
• 极化性: 46.635197 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -6.57
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 7