ethyl 3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)heptanoate

• ChemBase编号: 724656
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c12c(nc(nc1NC(CC(=O)OCC)CCCC)C)oc(n2)C
• Canonical SMILES: CCCCC(Nc1nc(C)nc2c1nc(o2)C)CC(=O)OCC
• InChI: InChI=1S/C16H24N4O3/c1-5-7-8-12(9-13(21)22-6-2)20-15-14-16(18-10(3)17-15)23-11(4)19-14/h12H,5-9H2,1-4H3,(H,17,18,20)
• InChIKey: UYFASKXSOVOKBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.100567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6769688
• LogD (pH = 7.4): 2.6769753
• Log P: 2.6769753
• 摩尔折射率: 87.3589 cm^3
• 极化性: 33.41753 Å^3
• 极化表面积: 90.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.61
• 极化表面积: 90.14 Å^2