2-[({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol

• ChemBase编号: 554086
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(nc(cc1O)CNCCc1n(cnn1)CCOC)c(cc(c2)C)C
• Canonical SMILES: COCCn1cnnc1CCNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C19H25N5O2/c1-13-8-14(2)19-16(9-13)17(25)10-15(22-19)11-20-5-4-18-23-21-12-24(18)6-7-26-3/h8-10,12,20H,4-7,11H2,1-3H3,(H,22,25)
• InChIKey: YBBYSOOTXMFTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[({2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• 别名: 2-[({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.570478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8323174
• LogD (pH = 7.4): 0.8968709
• Log P: 1.6264298
• 摩尔折射率: 102.5186 cm^3
• 极化性: 39.707157 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.71
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 8