1-(oxolan-3-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase编号: 533684
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n12c(N3CCN(CC4COCC4)CC3)ccnc1nnc2
• Canonical SMILES: O1CCC(C1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C14H20N6O/c1-3-15-14-17-16-11-20(14)13(1)19-6-4-18(5-7-19)9-12-2-8-21-10-12/h1,3,11-12H,2,4-10H2
• InChIKey: CUGQVGHJTRFSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-[4-(tetrahydrofuran-3-ylmethyl)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): -3.9193046
• LogD (pH = 7.4): -2.1595442
• Log P: -1.0899274
• 摩尔折射率: 83.3315 cm^3
• 极化性: 30.02615 Å^3
• 极化表面积: 58.79 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: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: 0.21
• 极化表面积: 58.79 Å^2
• 可自由旋转的化学键: 3