4-(2,3-dimethylphenyl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 415573
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: c1(nc(c2c(c(ccc2)C)C)cc(n1)CC)N(C)C
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1C)C)N(C)C
• InChI: InChI=1S/C16H21N3/c1-6-13-10-15(18-16(17-13)19(4)5)14-9-7-8-11(2)12(14)3/h7-10H,6H2,1-5H3
• InChIKey: DKTGYGKBCVACOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethylphenyl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-(2,3-dimethylphenyl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• 别名: 4-(2,3-dimethylphenyl)-6-ethyl-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 极化性: 31.512459 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.695604
• LogD (pH = 7.4): 4.727961
• Log P: 4.7283897
• 摩尔折射率: 81.1619 cm^3

Provided by Chembridge

• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.79