2,3,6-trimethoxy-5-[(2,5,6-trimethoxypyridin-3-yl)methyl]pyridine

• ChemBase编号: 102021
• 分子式: C17H22N2O6
• 平均质量: 350.36638
• 单一同位素质量: 350.14778643
• SMILES: c1(nc(c(cc1Cc1c(nc(c(c1)OC)OC)OC)OC)OC)OC
• Canonical SMILES: COc1nc(OC)c(cc1Cc1cc(OC)c(nc1OC)OC)OC
• InChI: InChI=1S/C17H22N2O6/c1-20-12-8-10(14(22-3)18-16(12)24-5)7-11-9-13(21-2)17(25-6)19-15(11)23-4/h8-9H,7H2,1-6H3
• InChIKey: JXMMGFQBBAJDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethoxy-5-[(2,5,6-trimethoxypyridin-3-yl)methyl]pyridine
• IUPAC传统名: 2,3,6-trimethoxy-5-[(2,5,6-trimethoxypyridin-3-yl)methyl]pyridine
• 别名: Bis(2,5,6-trimethoxypyridin-3-yl)methane

登记号

• PubChem SID: 162105671
• PubChem CID: 71300167

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.0614057
• LogD (pH = 7.4): 3.0614963
• Log P: 3.0614974
• 摩尔折射率: 91.5146 cm^3
• 极化性: 35.091938 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%