2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 445095
• 分子式: C25H29FN6O3
• 平均质量: 480.5345632
• 单一同位素质量: 480.22851704
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C(COc1ccc(nn1)N(Cc1ccc(cc1)F)C)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C25H29FN6O3/c1-31(17-19-2-4-21(26)5-3-19)23-6-7-25(30-29-23)35-18-24(33)28-16-22(20-8-10-27-11-9-20)32-12-14-34-15-13-32/h2-11,22H,12-18H2,1H3,(H,28,33)
• InChIKey: DVZOXJWKYCIUET-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-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.568449
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6788969
• LogD (pH = 7.4): 2.0365832
• Log P: 2.0436947
• 摩尔折射率: 132.1352 cm^3
• 极化性: 49.45588 Å^3
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.28
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 10