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

• ChemBase编号: 660170
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(cn(nc1)C)CN(Cc1nc2c(c(c1)O)cc(cc2)F)CCOC
• Canonical SMILES: COCCN(Cc1cc(O)c2c(n1)ccc(c2)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21FN4O2/c1-22-10-13(9-20-22)11-23(5-6-25-2)12-15-8-18(24)16-7-14(19)3-4-17(16)21-15/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,21,24)
• InChIKey: LOOYKLGVNABVLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.941791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4074925
• LogD (pH = 7.4): 2.0749316
• Log P: 2.0982635
• 摩尔折射率: 104.7566 cm^3
• 极化性: 36.78037 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: 1.31
• LOG S: -1.82
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7