{[2-({6-[(dimethylamino)methyl]pyrazin-2-yl}oxy)phenyl]methyl}dimethylamine

• ChemBase编号: 683689
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(Oc2c(CN(C)C)cccc2)cncc1CN(C)C
• Canonical SMILES: CN(Cc1cncc(n1)Oc1ccccc1CN(C)C)C
• InChI: InChI=1S/C16H22N4O/c1-19(2)11-13-7-5-6-8-15(13)21-16-10-17-9-14(18-16)12-20(3)4/h5-10H,11-12H2,1-4H3
• InChIKey: RDLZTLRQXMJJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-({6-[(dimethylamino)methyl]pyrazin-2-yl}oxy)phenyl]methyl}dimethylamine
• IUPAC传统名: {[2-({6-[(dimethylamino)methyl]pyrazin-2-yl}oxy)phenyl]methyl}dimethylamine
• 别名: 1-(6-{2-[(dimethylamino)methyl]phenoxy}pyrazin-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3114033
• LogD (pH = 7.4): 0.6318483
• Log P: 1.5969111
• 摩尔折射率: 84.8617 cm^3
• 极化性: 32.971535 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.43
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6