N,N-dimethyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-amine

• ChemBase编号: 553180
• 分子式: C15H19N3
• 平均质量: 241.33146
• 单一同位素质量: 241.15789762
• SMILES: c1(cc(ncn1)N(C)C)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C15H19N3/c1-10-6-11(2)15(12(3)7-10)13-8-14(18(4)5)17-9-16-13/h6-9H,1-5H3
• InChIKey: XMAZHWBLCJYLME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.288023
• LogD (pH = 7.4): 4.325083
• Log P: 4.325577
• 摩尔折射率: 77.3522 cm^3
• 极化性: 29.661612 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.03
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2