1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase编号: 380991
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: n12c(N3CCN(Cc4c(onc4C)C)CC3)ccnc1nnc2
• Canonical SMILES: Cc1onc(c1CN1CCN(CC1)c1ccnc2n1cnn2)C
• InChI: InChI=1S/C15H19N7O/c1-11-13(12(2)23-19-11)9-20-5-7-21(8-6-20)14-3-4-16-15-18-17-10-22(14)15/h3-4,10H,5-9H2,1-2H3
• InChIKey: VYRWBJVHQPALJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-{4-[(3,5-dimethylisoxazol-4-yl)methyl]piperazin-1-yl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3913624
• LogD (pH = 7.4): -0.9014112
• Log P: -0.6887523
• 摩尔折射率: 90.5336 cm^3
• 极化性: 31.815845 Å^3
• 极化表面积: 75.59 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: -0.31
• LOG S: -1.52
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 3