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

• ChemBase编号: 830164
• 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)N(CC(O)CO)C
• Canonical SMILES: CN(c1nc(C)nc2c1ccs2)CC(CO)O
• InChI: InChI=1S/C11H15N3O2S/c1-7-12-10(14(2)5-8(16)6-15)9-3-4-17-11(9)13-7/h3-4,8,15-16H,5-6H2,1-2H3
• InChIKey: HSUQMKLXYFCBCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.984888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.16359
• LogD (pH = 7.4): 1.2719473
• Log P: 1.2735236
• 摩尔折射率: 67.6363 cm^3
• 极化性: 25.598228 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 1.29
• LOG S: -2.15
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4