6-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]pyridine-2-carboxylic acid

• ChemBase编号: 329508
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2nc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C17H18N6O2/c24-17(25)14-3-1-2-13(19-14)12-21-8-10-22(11-9-21)16-5-4-15-18-6-7-23(15)20-16/h1-7H,8-12H2,(H,24,25)
• InChIKey: VQNLXSRWCJSNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]pyridine-2-carboxylic acid
• 别名: 6-[(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2758105
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.46566364
• LogD (pH = 7.4): -1.3868378
• Log P: -0.46734023
• 摩尔折射率: 103.3835 cm^3
• 极化性: 34.587143 Å^3
• 极化表面积: 86.86 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: 6
• 质子供体: 1
• Log P: -0.92
• LOG S: -0.88
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4