2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrazine

• ChemBase编号: 833438
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2nccnc2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)c2nccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H21N7/c1-12-10-16(24-17(20-12)13(2)14(3)21-24)23-8-6-22(7-9-23)15-11-18-4-5-19-15/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: OCIRVKSZENYKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrazine
• 别名: 2,3,5-trimethyl-7-[4-(2-pyrazinyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5233932
• LogD (pH = 7.4): 1.5238162
• Log P: 1.5238217
• 摩尔折射率: 104.228 cm^3
• 极化性: 34.394073 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.12
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 2