N-{[4-(morpholin-4-yl)phenyl]methyl}-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 562506
• 分子式: C26H31N7O3
• 平均质量: 489.56944
• 单一同位素质量: 489.24883789
• SMILES: N1(c2nnc(OCC(=O)NCc3ccc(N4CCOCC4)cc3)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)N1CCOCC1)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H31N7O3/c34-25(28-19-21-4-6-22(7-5-21)31-15-17-35-18-16-31)20-36-26-9-8-24(29-30-26)33-13-11-32(12-14-33)23-3-1-2-10-27-23/h1-10H,11-20H2,(H,28,34)
• InChIKey: WWSFLLRLYMYMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(morpholin-4-yl)phenyl]methyl}-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-{[4-(morpholin-4-yl)phenyl]methyl}-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-[4-(4-morpholinyl)benzyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.902394
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 1.6712003
• LogD (pH = 7.4): 2.4969041
• Log P: 2.5388494
• 摩尔折射率: 140.9076 cm^3
• 极化性: 51.651257 Å^3
• 极化表面积: 95.95 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: 1.74
• LOG S: -6.13
• 极化表面积: 95.95 Å^2
• 可自由旋转的化学键: 8