1-{imidazo[1,2-b]pyridazin-6-yl}-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 609308
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: n1n2c(ncc2)ccc1N1CCN(c2c3c(onc3C)ncn2)CC1
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C16H16N8O/c1-11-14-15(18-10-19-16(14)25-21-11)23-8-6-22(7-9-23)13-3-2-12-17-4-5-24(12)20-13/h2-5,10H,6-9H2,1H3
• InChIKey: YOSAGLQJTJCQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6037505
• LogD (pH = 7.4): 1.6463453
• Log P: 1.6469165
• 摩尔折射率: 104.3559 cm^3
• 极化性: 33.762993 Å^3
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.45
• LOG S: -5.08
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 2