2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(quinazolin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 436373
• 分子式: C26H26FN7O2
• 平均质量: 487.5287432
• 单一同位素质量: 487.21320133
• SMILES: c1(nc2c(cn1)cccc2)N1CCN(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCN(CC1)c1ncc2c(n1)cccc2)C
• InChI: InChI=1S/C26H26FN7O2/c1-32(17-19-6-8-21(27)9-7-19)23-10-11-24(31-30-23)36-18-25(35)33-12-14-34(15-13-33)26-28-16-20-4-2-3-5-22(20)29-26/h2-11,16H,12-15,17-18H2,1H3
• InChIKey: OOOQQCBQKVCXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(quinazolin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(quinazolin-2-yl)piperazin-1-yl]ethanone
• 别名: N-(4-fluorobenzyl)-N-methyl-6-{2-oxo-2-[4-(2-quinazolinyl)-1-piperazinyl]ethoxy}-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.50125
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.762573
• LogD (pH = 7.4): 3.7694137
• Log P: 3.7695014
• 摩尔折射率: 137.0495 cm^3
• 极化性: 51.28139 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -5.76
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7