1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 587708
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: c12c(N3CCN(Cc4nc(on4)C)CC3)ncnc1onc2C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C14H17N7O2/c1-9-12-13(15-8-16-14(12)23-18-9)21-5-3-20(4-6-21)7-11-17-10(2)22-19-11/h8H,3-7H2,1-2H3
• InChIKey: QTMPLXOIULCKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• 别名: 3-methyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]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): 0.83524615
• LogD (pH = 7.4): 0.9516849
• Log P: 0.9533898
• 摩尔折射率: 85.0084 cm^3
• 极化性: 30.847115 Å^3
• 极化表面积: 97.21 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: 8
• 质子供体: 0
• Log P: -0.18
• LOG S: -1.01
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 3