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

• ChemBase编号: 640333
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C17H21N7/c1-2-15-18-6-5-14(20-15)13-22-9-11-23(12-10-22)17-4-3-16-19-7-8-24(16)21-17/h3-8H,2,9-13H2,1H3
• InChIKey: UOWOZYXMUVLDRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-ethyl-4-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]pyrimidine
• 别名: 6-{4-[(2-ethylpyrimidin-4-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): 1.9625868
• LogD (pH = 7.4): 2.5032566
• Log P: 2.516302
• 摩尔折射率: 104.5718 cm^3
• 极化性: 34.939774 Å^3
• 极化表面积: 62.45 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -1.57
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 4