7-fluoro-2-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoline-4-carboxamide

• ChemBase编号: 473225
• 分子式: C18H14FN5O
• 平均质量: 335.3350632
• 单一同位素质量: 335.11823831
• SMILES: c12n(ncc1CNC(=O)c1c3c(nc(c1)C)cc(cc3)F)cccn2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C18H14FN5O/c1-11-7-15(14-4-3-13(19)8-16(14)23-11)18(25)21-9-12-10-22-24-6-2-5-20-17(12)24/h2-8,10H,9H2,1H3,(H,21,25)
• InChIKey: ZEAIXYKDYUZLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.807613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.882228
• LogD (pH = 7.4): 1.8834729
• Log P: 1.8834889
• 摩尔折射率: 101.0905 cm^3
• 极化性: 34.69124 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 1.77
• LOG S: -4.27
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3