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

• ChemBase编号: 396050
• 分子式: C12H22N4OS
• 平均质量: 270.39428
• 单一同位素质量: 270.15143234
• SMILES: n1c(c(cnc1N[C@@H](CCSC)CO)C)N(C)C
• Canonical SMILES: CSCC[C@H](Nc1ncc(c(n1)N(C)C)C)CO
• InChI: InChI=1S/C12H22N4OS/c1-9-7-13-12(15-11(9)16(2)3)14-10(8-17)5-6-18-4/h7,10,17H,5-6,8H2,1-4H3,(H,13,14,15)/t10-/m0/s1
• InChIKey: AXWLUJGSOMAPKG-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.717425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6445676
• LogD (pH = 7.4): 1.6805866
• Log P: 1.7951238
• 摩尔折射率: 80.4452 cm^3
• 极化性: 29.155334 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: 1.96
• LOG S: -2.85
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7