1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 445076
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(nc(cc1N1CCN(Cc3ncccc3C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)N1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C19H24N6/c1-14-5-4-6-20-17(14)13-23-7-9-24(10-8-23)19-12-15(2)21-18-11-16(3)22-25(18)19/h4-6,11-12H,7-10,13H2,1-3H3
• InChIKey: LCKVXNABYLRREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 2,5-dimethyl-7-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}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): 0.84828883
• LogD (pH = 7.4): 1.9845285
• Log P: 2.0618613
• 摩尔折射率: 109.6633 cm^3
• 极化性: 37.50966 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