2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 451470
• 分子式: C25H24FN7O2
• 平均质量: 473.5021632
• 单一同位素质量: 473.19755126
• SMILES: c12C(N(C(=O)COc3nnc(N(Cc4ccc(F)cc4)C)cc3)CCc1nc[nH]2)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCc2c(C1c1ccccn1)[nH]cn2)C
• InChI: InChI=1S/C25H24FN7O2/c1-32(14-17-5-7-18(26)8-6-17)21-9-10-22(31-30-21)35-15-23(34)33-13-11-19-24(29-16-28-19)25(33)20-4-2-3-12-27-20/h2-10,12,16,25H,11,13-15H2,1H3,(H,28,29)
• InChIKey: ZMUOBSLAXNZZSD-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-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: N-(4-fluorobenzyl)-N-methyl-6-{2-oxo-2-[4-(2-pyridinyl)-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethoxy}-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 12.082495
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7226956
• LogD (pH = 7.4): 2.2770946
• Log P: 2.296604
• 摩尔折射率: 129.6679 cm^3
• 极化性: 48.120174 Å^3
• 极化表面积: 100.13 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: 1
• Log P: 1.23
• LOG S: -5.78
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7