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

• ChemBase编号: 657250
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCN(c2nn3c(ncc3)cc2)CC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCN(CC1)c1ccc2n(n1)ccn2)C
• InChI: InChI=1S/C17H21N7/c1-12-13(2)19-14(3)20-17(12)23-10-8-22(9-11-23)16-5-4-15-18-6-7-24(15)21-16/h4-7H,8-11H2,1-3H3
• InChIKey: ZTLKOXCBLDGWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2,5,6-trimethylpyrimidine
• IUPAC传统名: 4-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)-2,5,6-trimethylpyrimidine
• 别名: 6-[4-(2,5,6-trimethylpyrimidin-4-yl)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): 1.9957181
• LogD (pH = 7.4): 3.2153933
• Log P: 3.3055549
• 摩尔折射率: 106.2992 cm^3
• 极化性: 34.40341 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -4.18
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 2