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

• ChemBase编号: 377682
• 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(Cc1cn(nc1)C)CCO)O)c(ccc2C)C
• Canonical SMILES: OCCN(Cc1cc(O)c2c(n1)c(C)ccc2C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-13-4-5-14(2)19-18(13)17(25)8-16(21-19)12-23(6-7-24)11-15-9-20-22(3)10-15/h4-5,8-10,24H,6-7,11-12H2,1-3H3,(H,21,25)
• InChIKey: GWWHOCMTZRPCMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.355265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5693469
• LogD (pH = 7.4): 2.3122408
• Log P: 2.3392777
• 摩尔折射率: 109.8714 cm^3
• 极化性: 38.74821 Å^3
• 极化表面积: 74.41 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: 74.41 Å^2
• 可自由旋转的化学键: 6