[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine

• ChemBase编号: 582031
• 分子式: C17H17FN6
• 平均质量: 324.3554832
• 单一同位素质量: 324.14987279
• SMILES: c12c(cnn1cccn2)CN(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: CN(Cc1cnn2c1nccc2)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H17FN6/c1-23(11-12-10-20-24-7-2-6-19-17(12)24)8-5-16-21-14-4-3-13(18)9-15(14)22-16/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,21,22)
• InChIKey: MWOVUEUZMDGYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• IUPAC传统名: [2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• 别名: 2-(5-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.510735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7304554
• LogD (pH = 7.4): 1.2892135
• Log P: 2.0579817
• 摩尔折射率: 100.0822 cm^3
• 极化性: 34.754375 Å^3
• 极化表面积: 62.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.64
• 极化表面积: 62.11 Å^2