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

• ChemBase编号: 625433
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2c(onc2C)C)CC1
• Canonical SMILES: Cc1onc(c1CN1CCN(CC1)c1ccc2n(n1)ccn2)C
• InChI: InChI=1S/C16H20N6O/c1-12-14(13(2)23-19-12)11-20-7-9-21(10-8-20)16-4-3-15-17-5-6-22(15)18-16/h3-6H,7-11H2,1-2H3
• InChIKey: MRHRVDRYMVQORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• 别名: 6-{4-[(3,5-dimethylisoxazol-4-yl)methyl]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): 0.12244659
• LogD (pH = 7.4): 1.4873813
• Log P: 1.6225436
• 摩尔折射率: 100.3616 cm^3
• 极化性: 32.64762 Å^3
• 极化表面积: 62.7 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: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -0.62
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 3