(2S)-6-amino-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)hexanoic acid

• ChemBase编号: 821875
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c12c(sc(c2C)C)ncnc1N[C@H](C(=O)O)CCCCN
• Canonical SMILES: Cc1c(C)sc2c1c(N[C@H](C(=O)O)CCCCN)ncn2
• InChI: InChI=1S/C14H20N4O2S/c1-8-9(2)21-13-11(8)12(16-7-17-13)18-10(14(19)20)5-3-4-6-15/h7,10H,3-6,15H2,1-2H3,(H,19,20)(H,16,17,18)/t10-/m0/s1
• InChIKey: PTQUPHKNHJXKEB-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-amino-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)hexanoic acid
• IUPAC传统名: (2S)-6-amino-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)hexanoic acid
• 别名: (2S)-6-amino-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid

理论计算性质

JChem

• Acid pKa: 4.5785604
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.128178
• LogD (pH = 7.4): 0.17088777
• Log P: 0.1703949
• 摩尔折射率: 84.5105 cm^3
• 极化性: 31.825075 Å^3
• 极化表面积: 101.13 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: 5
• 质子供体: 3
• Log P: 0.09
• LOG S: -3.6
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 7