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

• ChemBase编号: 610484
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1c([nH]nc1C)SCCNCc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H19N5OS/c1-10-3-4-14-13(7-10)15(22)8-12(19-14)9-17-5-6-23-16-18-11(2)20-21-16/h3-4,7-8,17H,5-6,9H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: VVPXZCNAVVFYID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.447652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.84493494
• LogD (pH = 7.4): 2.5094004
• Log P: 2.7147436
• 摩尔折射率: 93.7375 cm^3
• 极化性: 36.70998 Å^3
• 极化表面积: 86.72 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: 3
• Log P: 2.95
• LOG S: -3.11
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 6