N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 416125
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: n12c(nc(cc1NCc1n(cnc1)CC)c1c(F)cccc1)ccn2
• Canonical SMILES: CCn1cncc1CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H17FN6/c1-2-24-12-20-10-13(24)11-21-18-9-16(14-5-3-4-6-15(14)19)23-17-7-8-22-25(17)18/h3-10,12,21H,2,11H2,1H3
• InChIKey: ZSODCNDANVGTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0210521
• LogD (pH = 7.4): 2.4644587
• Log P: 2.4973075
• 摩尔折射率: 105.2915 cm^3
• 极化性: 35.97648 Å^3
• 极化表面积: 60.04 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: 1
• Log P: 2.63
• LOG S: -3.9
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5