2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 481590
• 分子式: C23H23FN6O2
• 平均质量: 434.4661232
• 单一同位素质量: 434.18665223
• SMILES: n12c(nc(c1)CNC(=O)COc1nnc(N(Cc3ccc(F)cc3)C)cc1)ccc(c2)C
• Canonical SMILES: O=C(NCc1cn2c(n1)ccc(c2)C)COc1ccc(nn1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H23FN6O2/c1-16-3-8-20-26-19(14-30(20)12-16)11-25-22(31)15-32-23-10-9-21(27-28-23)29(2)13-17-4-6-18(24)7-5-17/h3-10,12,14H,11,13,15H2,1-2H3,(H,25,31)
• InChIKey: MLWYPODSOBYSRP-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]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.811966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0439222
• LogD (pH = 7.4): 2.7553773
• Log P: 2.7826529
• 摩尔折射率: 121.9257 cm^3
• 极化性: 44.373474 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.92
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 8