1-(pyridin-4-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 574218
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2ccncc2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)Cc2ccncc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H24N6/c1-14-12-18(25-19(21-14)15(2)16(3)22-25)24-10-8-23(9-11-24)13-17-4-6-20-7-5-17/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: WQFIUNATSFNNBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19484216
• LogD (pH = 7.4): 1.73325
• Log P: 1.9803895
• 摩尔折射率: 110.1855 cm^3
• 极化性: 37.504234 Å^3
• 极化表面积: 49.56 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -0.87
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3