N-[3-(2,6-dimethylphenoxy)propyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 342905
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(c(nc(nc1)C)N(CCCOc1c(cccc1C)C)C)S(=O)(=O)C
• Canonical SMILES: Cc1ncc(c(n1)N(CCCOc1c(C)cccc1C)C)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-13-8-6-9-14(2)17(13)24-11-7-10-21(4)18-16(25(5,22)23)12-19-15(3)20-18/h6,8-9,12H,7,10-11H2,1-5H3
• InChIKey: HGJPUYBEQUSSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N,2-dimethyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.545624
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.91119
• LogD (pH = 7.4): 2.9114406
• Log P: 2.9114437
• 摩尔折射率: 101.5924 cm^3
• 极化性: 38.60516 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -5.57
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7