2-(butylsulfanyl)-6-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)pyrimidin-4-amine

• ChemBase编号: 503640
• 分子式: C18H24N8S
• 平均质量: 384.50176
• 单一同位素质量: 384.18446381
• SMILES: n1n2c(ncc2)ccc1N1CCN(c2nc(nc(c2)N)SCCCC)CC1
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C18H24N8S/c1-2-3-12-27-18-21-14(19)13-17(22-18)25-10-8-24(9-11-25)16-5-4-15-20-6-7-26(15)23-16/h4-7,13H,2-3,8-12H2,1H3,(H2,19,21,22)
• InChIKey: JANURLZBNAYUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)pyrimidin-4-amine
• 别名: 2-(butylthio)-6-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 88.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.321617
• LogD (pH = 7.4): 3.7037704
• Log P: 4.057317
• 摩尔折射率: 123.6837 cm^3
• 极化性: 40.69329 Å^3

Provided by Chembridge

• 极化表面积: 88.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.32