2-(ethylsulfanyl)-5-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]pyrimidine

• ChemBase编号: 347341
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C17H21N7S/c1-2-25-17-19-11-14(12-20-17)13-22-7-9-23(10-8-22)16-4-3-15-18-5-6-24(15)21-16/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: VFGZJVPNNUNPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]pyrimidine
• 别名: 6-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)imidazo[1,2-b]pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.854488
• LogD (pH = 7.4): 2.5429285
• Log P: 2.5635896
• 摩尔折射率: 113.3454 cm^3
• 极化性: 38.09412 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.4
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5