[(5-fluoro-1H-indol-2-yl)methyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 709763
• 分子式: C15H17FN4
• 平均质量: 272.3206832
• 单一同位素质量: 272.14372478
• SMILES: c1(n(ccn1)C)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H17FN4/c1-19(10-15-17-5-6-20(15)2)9-13-8-11-7-12(16)3-4-14(11)18-13/h3-8,18H,9-10H2,1-2H3
• InChIKey: IQRJPFGAKXCISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl](methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.733397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8937738
• LogD (pH = 7.4): 1.9063181
• Log P: 1.9789532
• 摩尔折射率: 77.5722 cm^3
• 极化性: 30.395935 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.79
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4