3-methyl-2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)quinoline

• ChemBase编号: 725260
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12c(cnn1cccn2)CN1CCN(c2nc3c(cc2C)cccc3)CC1
• Canonical SMILES: Cc1cc2ccccc2nc1N1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C21H22N6/c1-16-13-17-5-2-3-6-19(17)24-20(16)26-11-9-25(10-12-26)15-18-14-23-27-8-4-7-22-21(18)27/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: WODVGZNEIMYLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)quinoline
• IUPAC传统名: 3-methyl-2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)quinoline
• 别名: 3-methyl-2-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9430851
• LogD (pH = 7.4): 3.447842
• Log P: 3.5981429
• 摩尔折射率: 118.1409 cm^3
• 极化性: 41.52288 Å^3
• 极化表面积: 49.56 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: 3.08
• LOG S: -4.54
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3