1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(6-methoxypyridin-3-yl)methyl]piperazine

• ChemBase编号: 467557
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C17H20N6O/c1-24-17-5-2-14(12-19-17)13-21-8-10-22(11-9-21)16-4-3-15-18-6-7-23(15)20-16/h2-7,12H,8-11,13H2,1H3
• InChIKey: MSKDHIGTFUEDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(6-methoxypyridin-3-yl)methyl]piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(6-methoxypyridin-3-yl)methyl]piperazine
• 别名: 6-{4-[(6-methoxypyridin-3-yl)methyl]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): 0.90963745
• LogD (pH = 7.4): 2.0695808
• Log P: 2.1461806
• 摩尔折射率: 103.7982 cm^3
• 极化性: 34.7472 Å^3
• 极化表面积: 58.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.98
• 极化表面积: 58.79 Å^2
• 可自由旋转的化学键: 4