(2R)-3-(benzyloxy)-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propan-1-ol

• ChemBase编号: 747277
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c2c(nc(n1)C)scc2)N[C@@H](COCc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Nc1nc(C)nc2c1ccs2)COCc1ccccc1
• InChI: InChI=1S/C17H19N3O2S/c1-12-18-16(15-7-8-23-17(15)19-12)20-14(9-21)11-22-10-13-5-3-2-4-6-13/h2-8,14,21H,9-11H2,1H3,(H,18,19,20)/t14-/m1/s1
• InChIKey: WNYUUWMVXTZFOY-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzyloxy)-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propan-1-ol
• IUPAC传统名: (2R)-3-(benzyloxy)-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propan-1-ol
• 别名: (2R)-3-(benzyloxy)-2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.005205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8057117
• LogD (pH = 7.4): 2.9246972
• Log P: 2.9264522
• 摩尔折射率: 92.7653 cm^3
• 极化性: 35.224476 Å^3
• 极化表面积: 67.27 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.21
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 7