2,5-dimethyl-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 628139
• 分子式: C15H15F3N4O
• 平均质量: 324.3010096
• 单一同位素质量: 324.11979578
• SMILES: n12c(nc(cc1NCc1c(C(F)(F)F)oc(c1)C)C)cc(n2)C
• Canonical SMILES: Cc1cc(c(o1)C(F)(F)F)CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C15H15F3N4O/c1-8-4-12(22-13(20-8)5-9(2)21-22)19-7-11-6-10(3)23-14(11)15(16,17)18/h4-6,19H,7H2,1-3H3
• InChIKey: LLAUYEGBSLVWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3395264
• LogD (pH = 7.4): 2.3399067
• Log P: 2.3399117
• 摩尔折射率: 90.5306 cm^3
• 极化性: 28.318554 Å^3
• 极化表面积: 55.36 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: 1
• Log P: 3.72
• LOG S: -4.74
• 极化表面积: 55.36 Å^2
• 可自由旋转的化学键: 4