{1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]ethyl}dimethylamine

• ChemBase编号: 500898
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(c(c2cc(C(N(C)C)C)ccc2)cnc1OC)OC
• Canonical SMILES: COc1nc(OC)ncc1c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C16H21N3O2/c1-11(19(2)3)12-7-6-8-13(9-12)14-10-17-16(21-5)18-15(14)20-4/h6-11H,1-5H3
• InChIKey: HHHYDBYZMHMAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]ethyl}dimethylamine
• IUPAC传统名: {1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]ethyl}dimethylamine
• 别名: 1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]-N,N-dimethylethanamine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.76
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.31854248
• LogD (pH = 7.4): 1.0986642
• Log P: 3.0128336
• 摩尔折射率: 84.0059 cm^3
• 极化性: 33.442028 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5