1-[(6-methylpyridin-2-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase编号: 742642
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n12c(N3CCN(Cc4nc(ccc4)C)CC3)ccnc1nnc2
• Canonical SMILES: Cc1cccc(n1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C16H19N7/c1-13-3-2-4-14(19-13)11-21-7-9-22(10-8-21)15-5-6-17-16-20-18-12-23(15)16/h2-6,12H,7-11H2,1H3
• InChIKey: MRIDREMWQXGPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-{4-[(6-methylpyridin-2-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): -1.4805428
• LogD (pH = 7.4): -0.44728538
• Log P: -0.38905957
• 摩尔折射率: 91.2628 cm^3
• 极化性: 33.13286 Å^3
• 极化表面积: 62.45 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: -0.13
• LOG S: -0.35
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3