({2-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 686688
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1nc(c2c(CN(C)C)cccc2)ccc1N1CCCCCC1
• Canonical SMILES: CN(Cc1ccccc1c1ccc(nn1)N1CCCCCC1)C
• InChI: InChI=1S/C19H26N4/c1-22(2)15-16-9-5-6-10-17(16)18-11-12-19(21-20-18)23-13-7-3-4-8-14-23/h5-6,9-12H,3-4,7-8,13-15H2,1-2H3
• InChIKey: WQHOJDJAGWBJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({2-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}methyl)dimethylamine
• 别名: 1-[2-(6-azepan-1-ylpyridazin-3-yl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4218596
• LogD (pH = 7.4): 1.8613567
• Log P: 3.7477121
• 摩尔折射率: 98.5564 cm^3
• 极化性: 38.07322 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.17
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4