2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}(thiophen-2-ylmethyl)amino)butan-1-ol

• ChemBase编号: 548287
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12c(nc(nc1oc(n2)C)C)N(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(c1nc(C)nc2c1nc(o2)C)Cc1cccs1)CO
• InChI: InChI=1S/C16H20N4O2S/c1-4-12(9-21)20(8-13-6-5-7-23-13)15-14-16(18-10(2)17-15)22-11(3)19-14/h5-7,12,21H,4,8-9H2,1-3H3
• InChIKey: XUFBQSOZWFOSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}(thiophen-2-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}(thiophen-2-ylmethyl)amino)butan-1-ol
• 别名: 2-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)(2-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.096497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2766497
• LogD (pH = 7.4): 3.2766538
• Log P: 3.276654
• 摩尔折射率: 89.8848 cm^3
• 极化性: 34.151333 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.01
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6