N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 438719
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: C(c1nc(ncc1)NCCOc1c2nc(ccc2ccc1)C)(F)(F)F
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNc1nccc(n1)C(F)(F)F)ccc2
• InChI: InChI=1S/C17H15F3N4O/c1-11-5-6-12-3-2-4-13(15(12)23-11)25-10-9-22-16-21-8-7-14(24-16)17(18,19)20/h2-8H,9-10H2,1H3,(H,21,22,24)
• InChIKey: NXWWWZJQJFGFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.406943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3934257
• LogD (pH = 7.4): 3.398014
• Log P: 3.398073
• 摩尔折射率: 87.5288 cm^3
• 极化性: 33.02198 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.0
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6