[(8-methoxyquinolin-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 498780
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c2c(OC)cccc2ccc1CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H20N4O/c1-13(16-9-10-19-12-20-16)22(2)11-15-8-7-14-5-4-6-17(23-3)18(14)21-15/h4-10,12-13H,11H2,1-3H3
• InChIKey: HZDBWESETBDHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(8-methoxyquinolin-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(8-methoxyquinolin-2-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7851231
• LogD (pH = 7.4): 2.4280581
• Log P: 2.4472969
• 摩尔折射率: 89.7116 cm^3
• 极化性: 36.190517 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.52
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5