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

• ChemBase编号: 774341
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1(c(nnc1)SCCNCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCSc1nncn1C
• InChI: InChI=1S/C16H19N5OS/c1-11-3-4-14-13(7-11)15(22)8-12(19-14)9-17-5-6-23-16-20-18-10-21(16)2/h3-4,7-8,10,17H,5-6,9H2,1-2H3,(H,19,22)
• InChIKey: OVQGPERXPVVTPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.277337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23559928
• LogD (pH = 7.4): 1.4574256
• Log P: 1.9798342
• 摩尔折射率: 94.3193 cm^3
• 极化性: 36.72038 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.0
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6