1-{2-[methyl({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino]ethyl}piperidin-2-one

• ChemBase编号: 757955
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12nc(oc1ncnc2N(CCN1C(=O)CCCC1)C)C
• Canonical SMILES: O=C1CCCCN1CCN(c1ncnc2c1nc(o2)C)C
• InChI: InChI=1S/C14H19N5O2/c1-10-17-12-13(15-9-16-14(12)21-10)18(2)7-8-19-6-4-3-5-11(19)20/h9H,3-8H2,1-2H3
• InChIKey: KWSBZHYDQBYDNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.506491
• Log P: 0.5064937
• 摩尔折射率: 78.3094 cm^3
• 极化性: 29.538841 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5062794

Provided by Chembridge

• Log P: 0.98
• LOG S: -2.15
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0