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

• ChemBase编号: 328310
• 分子式: C19H19FN6
• 平均质量: 350.3927632
• 单一同位素质量: 350.16552286
• SMILES: n12c(cc(nc1ccn2)c1c(F)cccc1)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)c1ccccc1F)CCn1ccnc1C
• InChI: InChI=1S/C19H19FN6/c1-14-21-9-10-25(14)12-11-24(2)19-13-17(15-5-3-4-6-16(15)20)23-18-7-8-22-26(18)19/h3-10,13H,11-12H2,1-2H3
• InChIKey: IQGDMQQFWBXFRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0443504
• LogD (pH = 7.4): 2.8147266
• Log P: 3.0560768
• 摩尔折射率: 108.8173 cm^3
• 极化性: 37.743084 Å^3
• 极化表面积: 51.25 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: 2.9
• LOG S: -4.23
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5