2-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 429265
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cn(nc1)C)CN(Cc1nc2c(c(c1)O)cc(cc2)C)CCOC
• Canonical SMILES: COCCN(Cc1cc(O)c2c(n1)ccc(c2)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-4-5-18-17(8-14)19(24)9-16(21-18)13-23(6-7-25-3)12-15-10-20-22(2)11-15/h4-5,8-11H,6-7,12-13H2,1-3H3,(H,21,24)
• InChIKey: GQMLXBJZMMKHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}-6-methylquinolin-4-ol
• 别名: 2-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.242714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7492996
• LogD (pH = 7.4): 2.4450634
• Log P: 2.468983
• 摩尔折射率: 109.5814 cm^3
• 极化性: 38.90015 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.12
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7