N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 552654
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1c(nccc1c1cnccc1)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNc1nccc(n1)c1cccnc1)ccc2
• InChI: InChI=1S/C21H19N5O/c1-15-7-8-16-4-2-6-19(20(16)25-15)27-13-12-24-21-23-11-9-18(26-21)17-5-3-10-22-14-17/h2-11,14H,12-13H2,1H3,(H,23,24,26)
• InChIKey: FRPHUYJIUQOOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.661579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9192832
• LogD (pH = 7.4): 2.9493837
• Log P: 2.9497774
• 摩尔折射率: 104.5344 cm^3
• 极化性: 42.130756 Å^3
• 极化表面积: 72.82 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: 1
• Log P: 2.77
• LOG S: -4.74
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6