2-methyl-5-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 524362
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c12n(c(c(n1)C)CN1CCN(c3cc(=O)n(nc3)C)CC1)ccs2
• Canonical SMILES: O=c1cc(cnn1C)N1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H20N6OS/c1-12-14(22-7-8-24-16(22)18-12)11-20-3-5-21(6-4-20)13-9-15(23)19(2)17-10-13/h7-10H,3-6,11H2,1-2H3
• InChIKey: QWVQEUHHOMSLKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-{4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4817023
• LogD (pH = 7.4): -0.10490783
• Log P: 0.045295328
• 摩尔折射率: 107.1379 cm^3
• 极化性: 35.089157 Å^3
• 极化表面积: 56.45 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: 0
• Log P: 0.26
• LOG S: -3.24
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 3