1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase编号: 433708
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: c12n(ncc1CN1CCN(c3n4c(nnc4)ncc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C18H21N9/c1-13-9-14(2)27-17(22-13)15(10-21-27)11-24-5-7-25(8-6-24)16-3-4-19-18-23-20-12-26(16)18/h3-4,9-10,12H,5-8,11H2,1-2H3
• InChIKey: CEUGRPJEINZROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-{4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperazin-1-yl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7996646
• LogD (pH = 7.4): -0.4960365
• Log P: -0.3735709
• 摩尔折射率: 116.8072 cm^3
• 极化性: 37.868233 Å^3
• 极化表面积: 79.75 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: -0.08
• LOG S: -2.08
• 极化表面积: 79.75 Å^2
• 可自由旋转的化学键: 3