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

• ChemBase编号: 857528
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(cnn1)CCOC)C(NCc1nc2c(c(c1)O)cc(cc2C)C)C
• Canonical SMILES: COCCn1cnnc1C(NCc1cc(O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-7-13(2)18-16(8-12)17(25)9-15(22-18)10-20-14(3)19-23-21-11-24(19)5-6-26-4/h7-9,11,14,20H,5-6,10H2,1-4H3,(H,22,25)
• InChIKey: GYWKPCSVZMTTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[({1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• 别名: 2-[({1-[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: 10.53714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4488139
• LogD (pH = 7.4): 1.9456578
• Log P: 1.9581814
• 摩尔折射率: 102.3131 cm^3
• 极化性: 39.78379 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -2.93
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 7