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

• ChemBase编号: 570521
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n(cnn1)C)C(NCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNC(c1nncn1C)C
• InChI: InChI=1S/C16H19N5O/c1-10-4-5-14-13(6-10)15(22)7-12(19-14)8-17-11(2)16-20-18-9-21(16)3/h4-7,9,11,17H,8H2,1-3H3,(H,19,22)
• InChIKey: LFENESFXZCMQNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.243029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99682564
• LogD (pH = 7.4): 1.4793327
• Log P: 1.4917355
• 摩尔折射率: 86.2284 cm^3
• 极化性: 33.649506 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.1
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4