1-[1-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 642599
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n12c(nc(cc1N1CCC(C(N3CCN(CC3)C)C)CC1)C)cc(n2)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C20H32N6/c1-15-14-20(26-19(21-15)13-16(2)22-26)25-7-5-18(6-8-25)17(3)24-11-9-23(4)10-12-24/h13-14,17-18H,5-12H2,1-4H3
• InChIKey: CVTXYESERUVYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]-4-methylpiperazine
• IUPAC传统名: 1-[1-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]-4-methylpiperazine
• 别名: 2,5-dimethyl-7-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}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): -1.5364147
• LogD (pH = 7.4): -0.29427803
• Log P: 1.8641493
• 摩尔折射率: 117.3765 cm^3
• 极化性: 40.742798 Å^3
• 极化表面积: 39.91 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: 1.66
• LOG S: -2.21
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 3