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

• ChemBase编号: 623444
• 分子式: C17H14FN5O
• 平均质量: 323.3243632
• 单一同位素质量: 323.11823831
• SMILES: c12n(ncc1CNCc1nc3c(c(c1)O)cc(cc3)F)cccn2
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCc1cnn2c1nccc2
• InChI: InChI=1S/C17H14FN5O/c18-12-2-3-15-14(6-12)16(24)7-13(22-15)10-19-8-11-9-21-23-5-1-4-20-17(11)23/h1-7,9,19H,8,10H2,(H,22,24)
• InChIKey: XPXMMECFZRKTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]quinolin-4-ol
• 别名: 6-fluoro-2-{[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.954627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.468517
• LogD (pH = 7.4): 1.8480126
• Log P: 2.0140576
• 摩尔折射率: 97.2306 cm^3
• 极化性: 34.05131 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: 1.82
• LOG S: -3.21
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 4