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

• ChemBase编号: 768692
• 分子式: C16H17F3N6
• 平均质量: 350.3415896
• 单一同位素质量: 350.14667923
• SMILES: n12c(nc(cc1NCc1nc(C(F)(F)F)cc(n1)C)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCc2nc(C)cc(n2)C(F)(F)F)n2c(n1)ccn2
• InChI: InChI=1S/C16H17F3N6/c1-3-4-11-8-15(25-14(23-11)5-6-21-25)20-9-13-22-10(2)7-12(24-13)16(17,18)19/h5-8,20H,3-4,9H2,1-2H3
• InChIKey: JMRAIPDPSARACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-propylpyrazolo[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): 3.2781239
• LogD (pH = 7.4): 3.2781732
• Log P: 3.278174
• 摩尔折射率: 98.0209 cm^3
• 极化性: 31.529408 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: 3.06
• LOG S: -4.37
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6