(2S)-2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 425883
• 分子式: C13H24N4OS
• 平均质量: 284.42086
• 单一同位素质量: 284.16708241
• SMILES: n1c(nc(c(c1N[C@@H](CCSC)CO)C)C)N(C)C
• Canonical SMILES: CSCC[C@H](Nc1nc(nc(c1C)C)N(C)C)CO
• InChI: InChI=1S/C13H24N4OS/c1-9-10(2)14-13(17(3)4)16-12(9)15-11(8-18)6-7-19-5/h11,18H,6-8H2,1-5H3,(H,14,15,16)/t11-/m0/s1
• InChIKey: RYBKFELLCGWFLW-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.104246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23556052
• LogD (pH = 7.4): 1.554434
• Log P: 1.926494
• 摩尔折射率: 85.0367 cm^3
• 极化性: 30.91674 Å^3
• 极化表面积: 61.28 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.33
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7