1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 353840
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1n2c(ncc2)ccc1N1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2n(n1)ccn2)CCc1cccnc1
• InChI: InChI=1S/C18H20N6O/c25-18(6-3-15-2-1-7-19-14-15)23-12-10-22(11-13-23)17-5-4-16-20-8-9-24(16)21-17/h1-2,4-5,7-9,14H,3,6,10-13H2
• InChIKey: HENRXJULPYMYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-3-(pyridin-3-yl)propan-1-one
• 别名: 6-[4-(3-pyridin-3-ylpropanoyl)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): 1.3592484
• LogD (pH = 7.4): 1.4888761
• Log P: 1.490724
• 摩尔折射率: 106.003 cm^3
• 极化性: 35.597736 Å^3
• 极化表面积: 66.63 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: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -1.45
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4