2-methyl-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propane-1,3-diol

• ChemBase编号: 395124
• 分子式: C11H15N3O2S
• 平均质量: 253.3207
• 单一同位素质量: 253.08849774
• SMILES: c1(c2c(nc(n1)C)scc2)NC(CO)(CO)C
• Canonical SMILES: OCC(Nc1nc(C)nc2c1ccs2)(CO)C
• InChI: InChI=1S/C11H15N3O2S/c1-7-12-9(14-11(2,5-15)6-16)8-3-4-17-10(8)13-7/h3-4,15-16H,5-6H2,1-2H3,(H,12,13,14)
• InChIKey: ZTQDPPLQYRMAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propane-1,3-diol
• IUPAC传统名: 2-methyl-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propane-1,3-diol
• 别名: 2-methyl-2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.381326
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6674409
• LogD (pH = 7.4): 0.78100824
• Log P: 0.7826727
• 摩尔折射率: 68.0397 cm^3
• 极化性: 25.59828 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -2.35
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4