2-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)quinolin-8-ol

• ChemBase编号: 668307
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nc2c(O)cccc2cc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C21H28N4O2/c1-5-25-16(3)19(15(2)23-25)14-24(11-12-27-4)13-18-10-9-17-7-6-8-20(26)21(17)22-18/h6-10,26H,5,11-14H2,1-4H3
• InChIKey: DLQOILZVJZKEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)quinolin-8-ol
• IUPAC传统名: 2-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)quinolin-8-ol
• 别名: 2-{[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.316513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3484915
• LogD (pH = 7.4): 2.5456252
• Log P: 2.643301
• 摩尔折射率: 119.03 cm^3
• 极化性: 42.512154 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.7
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8