2-{1-[(6-methylpyridin-2-yl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 772657
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C20H24N6O2/c1-15-4-2-5-16(23-15)13-24-9-10-25(14-17(24)6-11-27)20(28)18-12-22-26-8-3-7-21-19(18)26/h2-5,7-8,12,17,27H,6,9-11,13-14H2,1H3
• InChIKey: RJCRWYSKXUKRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5287187
• LogD (pH = 7.4): -0.06342962
• Log P: -0.05264783
• 摩尔折射率: 116.0484 cm^3
• 极化性: 40.0132 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.33
• LOG S: 0.01
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5