[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(6-methylpyridin-3-yl)methyl]amine

• ChemBase编号: 367010
• 分子式: C16H17FN4
• 平均质量: 284.3313832
• 单一同位素质量: 284.14372478
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1cnc(cc1)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1ccc(nc1)C
• InChI: InChI=1S/C16H17FN4/c1-11-3-4-12(8-18-11)9-21(2)10-16-19-14-6-5-13(17)7-15(14)20-16/h3-8H,9-10H2,1-2H3,(H,19,20)
• InChIKey: LJRMPPIXJYXIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(6-methylpyridin-3-yl)methyl]amine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)[(6-methylpyridin-3-yl)methyl]amine
• 别名: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-[(6-methyl-3-pyridinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.08029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8085497
• LogD (pH = 7.4): 1.9719149
• Log P: 2.05494
• 摩尔折射率: 80.1018 cm^3
• 极化性: 31.802885 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4