8-chloro-2-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 735048
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c(c(cc(n1)CNCCNc1ncccc1C)O)cccc2Cl
• Canonical SMILES: Cc1cccnc1NCCNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H19ClN4O/c1-12-4-3-7-21-18(12)22-9-8-20-11-13-10-16(24)14-5-2-6-15(19)17(14)23-13/h2-7,10,20H,8-9,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: PDEOXROSNATJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 8-chloro-2-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]quinolin-4-ol
• 别名: 8-chloro-2-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.979255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7740312
• LogD (pH = 7.4): 2.6840544
• Log P: 3.2359061
• 摩尔折射率: 96.9714 cm^3
• 极化性: 38.08569 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 3.47
• LOG S: -3.65
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6