6-fluoro-2-[({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 709773
• 分子式: C19H16FN5OS
• 平均质量: 381.4266432
• 单一同位素质量: 381.10595938
• SMILES: c1(nc(cs1)CCNCc1nc2c(c(c1)O)cc(cc2)F)c1ncccn1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H16FN5OS/c20-12-2-3-16-15(8-12)17(26)9-14(24-16)10-21-7-4-13-11-27-19(25-13)18-22-5-1-6-23-18/h1-3,5-6,8-9,11,21H,4,7,10H2,(H,24,26)
• InChIKey: RNXHEGUTRMDFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]quinolin-4-ol
• 别名: 6-fluoro-2-({[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.04049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7777905
• LogD (pH = 7.4): 2.50208
• Log P: 3.15723
• 摩尔折射率: 120.9414 cm^3
• 极化性: 39.380806 Å^3
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.3
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 6