4-methyl-6-(2,4,6-trimethylphenyl)pyrimidin-2-amine

• ChemBase编号: 526828
• 分子式: C14H17N3
• 平均质量: 227.30488
• 单一同位素质量: 227.14224756
• SMILES: c1(nc(nc(c1)C)N)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H17N3/c1-8-5-9(2)13(10(3)6-8)12-7-11(4)16-14(15)17-12/h5-7H,1-4H3,(H2,15,16,17)
• InChIKey: REATZCGCRCSILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(2,4,6-trimethylphenyl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(2,4,6-trimethylphenyl)pyrimidin-2-amine
• 别名: 4-mesityl-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.727558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4939096
• LogD (pH = 7.4): 3.6027207
• Log P: 3.6043055
• 摩尔折射率: 71.848 cm^3
• 极化性: 27.737103 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.57
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 1