[(6-fluoroquinolin-2-yl)methyl][2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase编号: 547165
• 分子式: C16H17FN4
• 平均质量: 284.3313832
• 单一同位素质量: 284.14372478
• SMILES: n1c2c(cc(cc2)F)ccc1CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1ccc2c(n1)ccc(c2)F)CCn1cncc1
• InChI: InChI=1S/C16H17FN4/c1-20(8-9-21-7-6-18-12-21)11-15-4-2-13-10-14(17)3-5-16(13)19-15/h2-7,10,12H,8-9,11H2,1H3
• InChIKey: FKTMFRTVRLKYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoroquinolin-2-yl)methyl][2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: [(6-fluoroquinolin-2-yl)methyl][2-(imidazol-1-yl)ethyl]methylamine
• 别名: N-[(6-fluoroquinolin-2-yl)methyl]-2-(1H-imidazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0027534647
• LogD (pH = 7.4): 1.7749596
• Log P: 2.203398
• 摩尔折射率: 80.1567 cm^3
• 极化性: 31.811121 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.89
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5