5-ethyl-2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)pyrimidine

• ChemBase编号: 553879
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n1n2c(ncc2)ccc1N1CCN(c2ncc(cn2)CC)CC1
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C16H19N7/c1-2-13-11-18-16(19-12-13)22-9-7-21(8-10-22)15-4-3-14-17-5-6-23(14)20-15/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: DWCQMQZURASMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-ethyl-2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)pyrimidine
• 别名: 6-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]imidazo[1,2-b]pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.766157
• LogD (pH = 7.4): 2.806438
• Log P: 2.8069794
• 摩尔折射率: 101.3168 cm^3
• 极化性: 32.720627 Å^3
• 极化表面积: 62.45 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: 1.36
• LOG S: -2.62
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3