6,8-dimethyl-2-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 759977
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(n(nnn1)C)SCCNCc1nc2c(c(c1)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCCSc1nnnn1C
• InChI: InChI=1S/C16H20N6OS/c1-10-6-11(2)15-13(7-10)14(23)8-12(18-15)9-17-4-5-24-16-19-20-21-22(16)3/h6-8,17H,4-5,9H2,1-3H3,(H,18,23)
• InChIKey: FYEIZQQVFROCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-[({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]quinolin-4-ol
• 别名: 6,8-dimethyl-2-[({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.553492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5426402
• LogD (pH = 7.4): 2.2326083
• Log P: 2.727967
• 摩尔折射率: 108.7694 cm^3
• 极化性: 37.61383 Å^3
• 极化表面积: 88.75 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: 3.1
• LOG S: -3.35
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6