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

• ChemBase编号: 569411
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1n2c(ncc2)ccc1N1CCN(CC2COCC2)CC1
• Canonical SMILES: C1OCC(C1)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C15H21N5O/c1-2-15(17-20-5-4-16-14(1)20)19-8-6-18(7-9-19)11-13-3-10-21-12-13/h1-2,4-5,13H,3,6-12H2
• InChIKey: RXYLMUGMWFPHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-(oxolan-3-ylmethyl)piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-(oxolan-3-ylmethyl)piperazine
• 别名: 6-[4-(tetrahydrofuran-3-ylmethyl)piperazin-1-yl]imidazo[1,2-b]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4396256
• LogD (pH = 7.4): 0.36131945
• Log P: 1.2213686
• 摩尔折射率: 93.1595 cm^3
• 极化性: 30.865458 Å^3
• 极化表面积: 45.9 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: -0.11
• LOG S: -0.19
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 3