N,N,4,5-tetramethyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

• ChemBase编号: 448365
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)c(c(n1)C)C)N(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C17H23N3O3/c1-10-11(2)18-17(20(3)4)19-15(10)12-8-13(21-5)16(23-7)14(9-12)22-6/h8-9H,1-7H3
• InChIKey: AINFKRCHWLOEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.017748
• LogD (pH = 7.4): 3.0411124
• Log P: 3.0414188
• 摩尔折射率: 90.8834 cm^3
• 极化性: 35.389736 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.03
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5