3-{4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 489448
• 分子式: C14H16N8
• 平均质量: 296.33044
• 单一同位素质量: 296.14979255
• SMILES: n1c(N2CCN(c3c(C#N)nccn3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C14H16N8/c1-16-12-2-3-19-14(20-12)22-8-6-21(7-9-22)13-11(10-15)17-4-5-18-13/h2-5H,6-9H2,1H3,(H,16,19,20)
• InChIKey: NALUNEXTSNJUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.17493987
• LogD (pH = 7.4): 0.89121974
• Log P: 1.0431
• 摩尔折射率: 85.5021 cm^3
• 极化性: 30.109745 Å^3
• 极化表面积: 93.86 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: 1
• Log P: 0.74
• LOG S: -2.26
• 极化表面积: 93.86 Å^2
• 可自由旋转的化学键: 3