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

• ChemBase编号: 416237
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(n(nc1)C)CCNCc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCc1ncnn1C
• InChI: InChI=1S/C16H19N5O/c1-11-3-4-14-13(7-11)15(22)8-12(20-14)9-17-6-5-16-18-10-19-21(16)2/h3-4,7-8,10,17H,5-6,9H2,1-2H3,(H,20,22)
• InChIKey: YWMGCICISPLVSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.304856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6875084
• LogD (pH = 7.4): 1.0361524
• Log P: 1.75657
• 摩尔折射率: 96.4437 cm^3
• 极化性: 33.5618 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -1.89
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5