5-ethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 640997
• 分子式: C16H17F3N6
• 平均质量: 350.3415896
• 单一同位素质量: 350.14667923
• SMILES: n12c(nc(cc1NCCc1nc(C(F)(F)F)cc(n1)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCc2nc(C)cc(n2)C(F)(F)F)n2c(n1)ccn2
• InChI: InChI=1S/C16H17F3N6/c1-3-11-9-15(25-14(23-11)5-7-21-25)20-6-4-13-22-10(2)8-12(24-13)16(17,18)19/h5,7-9,20H,3-4,6H2,1-2H3
• InChIKey: DDDAHBQHUKZMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0483875
• LogD (pH = 7.4): 3.0487108
• Log P: 3.048715
• 摩尔折射率: 98.1193 cm^3
• 极化性: 31.46102 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6