2-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol

• ChemBase编号: 527266
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(nc(cs1)CNCc1nc2c(c(c1)O)c(ccc2C)C)N(C)C
• Canonical SMILES: CN(c1scc(n1)CNCc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C18H22N4OS/c1-11-5-6-12(2)17-16(11)15(23)7-13(20-17)8-19-9-14-10-24-18(21-14)22(3)4/h5-7,10,19H,8-9H2,1-4H3,(H,20,23)
• InChIKey: NNJVSPZUAZXGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol
• 别名: 2-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.356189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9098053
• LogD (pH = 7.4): 3.7185051
• Log P: 3.7510302
• 摩尔折射率: 97.9691 cm^3
• 极化性: 38.46189 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.16
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5