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

• ChemBase编号: 479951
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(n[nH]c1CCNCc1nc2c(c(c1)O)cc(cc2)C)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c1-13-4-5-17-16(9-13)18(27)10-15(23-17)12-22-8-6-19-24-20(26-25-19)14-3-2-7-21-11-14/h2-5,7,9-11,22H,6,8,12H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: DCVRSOUYRRJLDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453187
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.43263534
• LogD (pH = 7.4): 2.177721
• Log P: 2.682108
• 摩尔折射率: 114.4819 cm^3
• 极化性: 41.198532 Å^3
• 极化表面积: 99.61 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: 3
• Log P: 3.03
• LOG S: -3.41
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 6