1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 364572
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(C(=O)N3CCN(c4cc(nc(c4)C)C)CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C20H24N6O/c1-13-9-16(4)26-19(23-13)18(12-21-26)20(27)25-7-5-24(6-8-25)17-10-14(2)22-15(3)11-17/h9-12H,5-8H2,1-4H3
• InChIKey: RHKYCHILERHIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 3-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-5,7-dimethylpyrazolo[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): -0.8462039
• LogD (pH = 7.4): -0.5468686
• Log P: 1.0652043
• 摩尔折射率: 115.9613 cm^3
• 极化性: 38.76468 Å^3
• 极化表面积: 66.63 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: -0.18
• LOG S: -3.01
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2