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

• ChemBase编号: 412593
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(c2nccnc2)CC1
• Canonical SMILES: CC(c1cc(N2CCN(CC2)c2cnccn2)n2c(n1)ccn2)C
• InChI: InChI=1S/C17H21N7/c1-13(2)14-11-17(24-15(21-14)3-4-20-24)23-9-7-22(8-10-23)16-12-18-5-6-19-16/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: FEGNVCBSBJIMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-(4-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrazine
• 别名: 5-isopropyl-7-(4-pyrazin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.09

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1223996
• LogD (pH = 7.4): 2.1225502
• Log P: 2.1225522
• 摩尔折射率: 103.7967 cm^3
• 极化性: 34.551617 Å^3
• 极化表面积: 62.45 Å^2