5-(3,4-dimethoxyphenyl)-2,6-bis[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

• ChemBase编号: 184611
• 分子式: C30H33N3O6
• 平均质量: 531.59952
• 单一同位素质量: 531.23693579
• SMILES: c1(c(nc(nc1Cc1cc(c(cc1)OC)OC)Cc1cc(c(cc1)OC)OC)N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)Cc1nc(N)c(c(n1)Cc1ccc(c(c1)OC)OC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H33N3O6/c1-34-22-10-7-18(14-25(22)37-4)13-21-29(20-9-12-24(36-3)27(17-20)39-6)30(31)33-28(32-21)16-19-8-11-23(35-2)26(15-19)38-5/h7-12,14-15,17H,13,16H2,1-6H3,(H2,31,32,33)
• InChIKey: FBDMNTKWCITLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxyphenyl)-2,6-bis[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-2,6-bis[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

登记号

• PubChem SID: 164240521
• PubChem CID: 1787819

理论计算性质

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 4.5275474
• LogD (pH = 7.4): 4.691247
• Log P: 4.693797
• 摩尔折射率: 150.3113 cm^3
• 极化性: 58.43874 Å^3
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds