(2S)-2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 825057
• 分子式: C15H24N4OS2
• 平均质量: 340.50726
• 单一同位素质量: 340.13915341
• SMILES: c12c(sc(c2C)C)nc(nc1N[C@@H](CCSC)CO)CCN
• Canonical SMILES: CSCC[C@H](Nc1nc(CCN)nc2c1c(C)c(s2)C)CO
• InChI: InChI=1S/C15H24N4OS2/c1-9-10(2)22-15-13(9)14(18-12(19-15)4-6-16)17-11(8-20)5-7-21-3/h11,20H,4-8,16H2,1-3H3,(H,17,18,19)/t11-/m0/s1
• InChIKey: OQRZIDOKBAITAT-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.102047
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39450243
• LogD (pH = 7.4): 0.7582866
• Log P: 2.7389178
• 摩尔折射率: 97.1031 cm^3
• 极化性: 36.729946 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.01
• LOG S: -2.39
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 8