2-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase编号: 367245
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c(c(cc(n1)CNCc1cn(nc1)CC)O)c(ccc2C)C
• Canonical SMILES: CCn1ncc(c1)CNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H22N4O/c1-4-22-11-14(9-20-22)8-19-10-15-7-16(23)17-12(2)5-6-13(3)18(17)21-15/h5-7,9,11,19H,4,8,10H2,1-3H3,(H,21,23)
• InChIKey: SEVIESXRRWEYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[(1-ethylpyrazol-4-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• 别名: 2-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.362244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3427637
• LogD (pH = 7.4): 2.801218
• Log P: 3.0031397
• 摩尔折射率: 103.033 cm^3
• 极化性: 36.306625 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.06
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5