N-[1-(4-methanesulfonylphenyl)ethyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 530770
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: S(=O)(=O)(c1ccc(C(Nc2c(c(ncn2)C)C)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)Nc1ncnc(c1C)C
• InChI: InChI=1S/C15H19N3O2S/c1-10-11(2)16-9-17-15(10)18-12(3)13-5-7-14(8-6-13)21(4,19)20/h5-9,12H,1-4H3,(H,16,17,18)
• InChIKey: SNGXNWLZMSPJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-5,6-dimethylpyrimidin-4-amine
• 别名: 5,6-dimethyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.929022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2323781
• LogD (pH = 7.4): 1.7307225
• Log P: 1.7431194
• 摩尔折射率: 85.8973 cm^3
• 极化性: 32.458637 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.33
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4