3-methyl-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine

• ChemBase编号: 437488
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1nc(ccc1Oc1c(CN2CCN(CC2)C)cccc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1ccc(nn1)C
• InChI: InChI=1S/C17H22N4O/c1-14-7-8-17(19-18-14)22-16-6-4-3-5-15(16)13-21-11-9-20(2)10-12-21/h3-8H,9-13H2,1-2H3
• InChIKey: YJERPPYPIULCAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine
• IUPAC传统名: 3-methyl-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine
• 别名: 3-methyl-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73465157
• LogD (pH = 7.4): 1.0353314
• Log P: 1.7904347
• 摩尔折射率: 89.503 cm^3
• 极化性: 34.015816 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.5
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4