1-{6-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 682399
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(ncc1CN1CCN(c3ncc(C(=O)C)cc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C20H24N6O/c1-14-10-15(2)26-20(23-14)18(12-22-26)13-24-6-8-25(9-7-24)19-5-4-17(11-21-19)16(3)27/h4-5,10-12H,6-9,13H2,1-3H3
• InChIKey: GMOADSNHODPRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-(6-{4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperazin-1-yl}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.073154
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.93207085
• LogD (pH = 7.4): 1.5789738
• Log P: 1.5979733
• 摩尔折射率: 117.1655 cm^3
• 极化性: 39.488197 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.58
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4