(2S)-4-(methylsulfanyl)-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)butan-1-ol

• ChemBase编号: 612361
• 分子式: C12H17N3OS2
• 平均质量: 283.41288
• 单一同位素质量: 283.08130418
• SMILES: c1(c2c(nc(n1)C)scc2)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](Nc1nc(C)nc2c1ccs2)CO
• InChI: InChI=1S/C12H17N3OS2/c1-8-13-11(10-4-6-18-12(10)14-8)15-9(7-16)3-5-17-2/h4,6,9,16H,3,5,7H2,1-2H3,(H,13,14,15)/t9-/m0/s1
• InChIKey: PVXIMABQAKHSJR-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)butan-1-ol
• IUPAC传统名: (2S)-4-(methylsulfanyl)-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)butan-1-ol
• 别名: (2S)-2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.10271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1586027
• LogD (pH = 7.4): 2.2825806
• Log P: 2.2844203
• 摩尔折射率: 78.9465 cm^3
• 极化性: 29.850544 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.21
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6