2-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)methyl]-5,8-dimethylquinolin-4-ol

• ChemBase编号: 519744
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(c(cc(n1)CN(Cc1n[nH]c(c1)COC)C)O)c(ccc2C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(Cc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-5-6-13(2)19-18(12)17(24)8-14(20-19)9-23(3)10-15-7-16(11-25-4)22-21-15/h5-8H,9-11H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: JMVADOGOORYUCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.338743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4967906
• LogD (pH = 7.4): 2.7772722
• Log P: 2.7829535
• 摩尔折射率: 99.2855 cm^3
• 极化性: 38.900288 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.09
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6