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

• ChemBase编号: 388943
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: c1cc(CN2CCN(CC2)c2ccc3n(n2)ccn3)c2c(c1)[nH]cc2
• InChI: InChI=1S/C19H20N6/c1-2-15(16-6-7-20-17(16)3-1)14-23-10-12-24(13-11-23)19-5-4-18-21-8-9-25(18)22-19/h1-9,20H,10-14H2
• InChIKey: XVZMPPMBFVOPQN-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)methyl]-1H-indole
• IUPAC传统名: 4-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]-1H-indole
• 别名: 6-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]imidazo[1,2-b]pyridazine

理论计算性质

JChem

• Acid pKa: 16.340809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47826922
• LogD (pH = 7.4): 2.2747579
• Log P: 3.0258286
• 摩尔折射率: 110.2649 cm^3
• 极化性: 38.345905 Å^3
• 极化表面积: 52.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.85
• 极化表面积: 52.46 Å^2
• 可自由旋转的化学键: 3