2,3,5-trimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 380765
• 分子式: C16H17F3N6
• 平均质量: 350.3415896
• 单一同位素质量: 350.14667923
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(C(F)(F)F)cc(n1)C)C
• Canonical SMILES: Cc1nc(CNc2cc(C)nc3n2nc(c3C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N6/c1-8-5-12(16(17,18)19)23-13(21-8)7-20-14-6-9(2)22-15-10(3)11(4)24-25(14)15/h5-6,20H,7H2,1-4H3
• InChIKey: SGPOBRGILLKCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}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): 2.909171
• LogD (pH = 7.4): 2.9094954
• Log P: 2.9094994
• 摩尔折射率: 98.4257 cm^3
• 极化性: 31.382742 Å^3
• 极化表面积: 68.0 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.25
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4