dimethyl({[4-(trimethylpyrimidin-4-yl)phenyl]methyl})amine

• ChemBase编号: 485353
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: c1(c(c(nc(n1)C)C)C)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C16H21N3/c1-11-12(2)17-13(3)18-16(11)15-8-6-14(7-9-15)10-19(4)5/h6-9H,10H2,1-5H3
• InChIKey: OETCAKGJCFVPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(trimethylpyrimidin-4-yl)phenyl]methyl})amine
• IUPAC传统名: dimethyl({[4-(trimethylpyrimidin-4-yl)phenyl]methyl})amine
• 别名: N,N-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11765929
• LogD (pH = 7.4): 1.8560888
• Log P: 3.2313058
• 摩尔折射率: 80.2863 cm^3
• 极化性: 31.918457 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: 2.54
• LOG S: -2.22
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3