5,8-dimethyl-2-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 591213
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12n(ncc1CNCc1nc3c(c(c1)O)c(ccc3C)C)cccn2
• Canonical SMILES: Cc1ccc(c2c1nc(CNCc1cnn3c1nccc3)cc2O)C
• InChI: InChI=1S/C19H19N5O/c1-12-4-5-13(2)18-17(12)16(25)8-15(23-18)11-20-9-14-10-22-24-7-3-6-21-19(14)24/h3-8,10,20H,9,11H2,1-2H3,(H,23,25)
• InChIKey: XBRQMAYLVVWPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]quinolin-4-ol
• 别名: 5,8-dimethyl-2-{[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.361103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3123176
• LogD (pH = 7.4): 2.7236567
• Log P: 2.8981986
• 摩尔折射率: 107.0966 cm^3
• 极化性: 37.943127 Å^3
• 极化表面积: 75.34 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: 2
• Log P: 2.66
• LOG S: -4.0
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 4