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

• ChemBase编号: 331280
• 分子式: C26H32N6O4
• 平均质量: 492.57008
• 单一同位素质量: 492.24850353
• SMILES: N1(c2nnc(OCC(=O)N(CCc3cc(c(cc3)OC)OC)C)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: COc1cc(CCN(C(=O)COc2ccc(nn2)N2CCN(CC2)c2ccccn2)C)ccc1OC
• InChI: InChI=1S/C26H32N6O4/c1-30(13-11-20-7-8-21(34-2)22(18-20)35-3)26(33)19-36-25-10-9-24(28-29-25)32-16-14-31(15-17-32)23-6-4-5-12-27-23/h4-10,12,18H,11,13-17,19H2,1-3H3
• InChIKey: SUPSJIAZMJDLQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.553156
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.9786772
• LogD (pH = 7.4): 2.8043559
• Log P: 2.8463006
• 摩尔折射率: 139.9826 cm^3
• 极化性: 51.906784 Å^3
• 极化表面积: 93.15 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: 0
• Log P: 2.23
• LOG S: -5.47
• 极化表面积: 93.15 Å^2
• 可自由旋转的化学键: 8