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

• ChemBase编号: 754546
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: n12c(cc(nc1ccn2)c1c(F)cccc1)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)c1ccccc1F)Cc1nccn1C
• InChI: InChI=1S/C18H17FN6/c1-23-10-9-20-17(23)12-24(2)18-11-15(13-5-3-4-6-14(13)19)22-16-7-8-21-25(16)18/h3-11H,12H2,1-2H3
• InChIKey: GXNBYZALXUPBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]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): 2.379395
• LogD (pH = 7.4): 2.9112031
• Log P: 2.9289308
• 摩尔折射率: 104.2272 cm^3
• 极化性: 35.97714 Å^3
• 极化表面积: 51.25 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: 0
• Log P: 2.6
• LOG S: -3.87
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4