{1-[4-(5,6-dimethylpyrimidin-4-yl)phenyl]ethyl}dimethylamine

• ChemBase编号: 760750
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: c1(c(ncnc1C)c1ccc(C(N(C)C)C)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)c1ncnc(c1C)C)C)C
• InChI: InChI=1S/C16H21N3/c1-11-12(2)17-10-18-16(11)15-8-6-14(7-9-15)13(3)19(4)5/h6-10,13H,1-5H3
• InChIKey: XPXGJLQLSXSPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(5,6-dimethylpyrimidin-4-yl)phenyl]ethyl}dimethylamine
• IUPAC传统名: {1-[4-(5,6-dimethylpyrimidin-4-yl)phenyl]ethyl}dimethylamine
• 别名: 1-[4-(5,6-dimethylpyrimidin-4-yl)phenyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13514383
• LogD (pH = 7.4): 1.4401053
• Log P: 3.0855744
• 摩尔折射率: 80.0807 cm^3
• 极化性: 32.000076 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.27
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3