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

• ChemBase编号: 455220
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1n2c(ncc2)ccc1N1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C18H27N5O/c1-18(2)13-15(5-12-24-18)14-21-8-10-22(11-9-21)17-4-3-16-19-6-7-23(16)20-17/h3-4,6-7,15H,5,8-14H2,1-2H3
• InChIKey: ILYQVJPZTOLVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• 别名: 6-{4-[(2,2-dimethyltetrahydro-2H-pyran-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): -0.584267
• LogD (pH = 7.4): 1.1941825
• Log P: 2.321532
• 摩尔折射率: 106.9163 cm^3
• 极化性: 36.384228 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: 1.36
• LOG S: -1.76
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 3