1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazine

• ChemBase编号: 672616
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2cc(c(cc2C)OC)C)CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C20H25N5O/c1-15-13-18(26-3)16(2)12-17(15)14-23-8-10-24(11-9-23)20-5-4-19-21-6-7-25(19)22-20/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: YLTROBGFYSBPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazine
• 别名: 6-[4-(4-methoxy-2,5-dimethylbenzyl)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): 1.6924666
• LogD (pH = 7.4): 3.3904474
• Log P: 3.7962382
• 摩尔折射率: 115.724 cm^3
• 极化性: 39.16762 Å^3
• 极化表面积: 45.9 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: 2.23
• LOG S: -2.66
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4