5,8-dimethoxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-methylquinolin-2-amine

• ChemBase编号: 740949
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(ncc1)C)C(Nc1nc2c(c(c1)C)c(ccc2OC)OC)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C19H24N4O3/c1-12-10-17(21-13(11-24-3)14-8-9-20-23(14)2)22-19-16(26-5)7-6-15(25-4)18(12)19/h6-10,13H,11H2,1-5H3,(H,21,22)
• InChIKey: YSVKLCWEIQLSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethoxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-methylquinolin-2-amine
• IUPAC传统名: 5,8-dimethoxy-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-methylquinolin-2-amine
• 别名: 5,8-dimethoxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-methylquinolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.270971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1907668
• LogD (pH = 7.4): 2.476095
• Log P: 2.481341
• 摩尔折射率: 112.5614 cm^3
• 极化性: 39.25382 Å^3
• 极化表面积: 70.43 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: 2.83
• LOG S: -4.22
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 7