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

• ChemBase编号: 648855
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n12c(nc(cc1N1CCN(C3CCN(CC3)C)CC1)C)cc(n2)C
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C18H28N6/c1-14-13-18(24-17(19-14)12-15(2)20-24)23-10-8-22(9-11-23)16-4-6-21(3)7-5-16/h12-13,16H,4-11H2,1-3H3
• InChIKey: LLUKJFRGDGLFPD-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-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 2,5-dimethyl-7-[4-(1-methyl-4-piperidinyl)-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): -3.4068217
• LogD (pH = 7.4): -0.8763
• Log P: 0.9869735
• 摩尔折射率: 108.1397 cm^3
• 极化性: 37.057274 Å^3
• 极化表面积: 39.91 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: 1.91
• LOG S: -2.22
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 2