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

• ChemBase编号: 751734
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c12c(N3CCN(CC(=O)N4CCCCC4)CC3)ncnc1onc2C
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H24N6O2/c1-13-15-16(18-12-19-17(15)25-20-13)23-9-7-21(8-10-23)11-14(24)22-5-3-2-4-6-22/h12H,2-11H2,1H3
• InChIKey: IQIMZYOHBUXOBM-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-(piperidin-1-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-(piperidin-1-yl)ethanone
• 别名: 3-methyl-4-{4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3930442
• LogD (pH = 7.4): 0.41884702
• Log P: 0.45037088
• 摩尔折射率: 95.6705 cm^3
• 极化性: 35.853504 Å^3
• 极化表面积: 78.6 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: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.38
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 3