{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine

• ChemBase编号: 498559
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(c(nc(c1C)C)C)CNCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1nc(C)c(nc1CNCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C22H26N4O/c1-14-8-6-9-15(2)21(14)27-22-19(10-7-11-24-22)12-23-13-20-18(5)25-16(3)17(4)26-20/h6-11,23H,12-13H2,1-5H3
• InChIKey: RFGCICODEPVOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine
• 别名: 1-[2-(2,6-dimethylphenoxy)-3-pyridinyl]-N-[(3,5,6-trimethyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6705658
• LogD (pH = 7.4): 3.0474784
• Log P: 3.2002203
• 摩尔折射率: 107.3369 cm^3
• 极化性: 41.60448 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 3.21
• LOG S: -4.89
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6