2-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-1-yl)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 339698
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c12c(N3CCN(CC(=O)N4CCOCC4)CC3)ncnc1onc2C
• Canonical SMILES: O=C(N1CCOCC1)CN1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H22N6O3/c1-12-14-15(17-11-18-16(14)25-19-12)22-4-2-20(3-5-22)10-13(23)21-6-8-24-9-7-21/h11H,2-10H2,1H3
• InChIKey: NUWITRURWDJQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-1-yl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-1-yl)-1-(morpholin-4-yl)ethanone
• 别名: 3-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3779638
• LogD (pH = 7.4): -0.64372563
• Log P: -0.6184957
• 摩尔折射率: 92.603 cm^3
• 极化性: 34.74626 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.76
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 3