2-{4-[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}pyrazine

• ChemBase编号: 453545
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: c1(n2c(nc(c1)c1ccncc1)ccn2)N1CCN(c2nccnc2)CC1
• Canonical SMILES: c1cnc(cn1)N1CCN(CC1)c1cc(nc2n1ncc2)c1ccncc1
• InChI: InChI=1S/C19H18N8/c1-4-20-5-2-15(1)16-13-19(27-17(24-16)3-6-23-27)26-11-9-25(10-12-26)18-14-21-7-8-22-18/h1-8,13-14H,9-12H2
• InChIKey: PDTQSQISFOUEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}pyrazine
• 别名: 7-[4-(2-pyrazinyl)-1-piperazinyl]-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5537118
• LogD (pH = 7.4): 1.5629439
• Log P: 1.5630633
• 摩尔折射率: 112.6111 cm^3
• 极化性: 39.1535 Å^3
• 极化表面积: 75.34 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: 0.88
• LOG S: -2.56
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 3