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

• ChemBase编号: 514853
• 分子式: C17H19F3N6
• 平均质量: 364.3681696
• 单一同位素质量: 364.1623293
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc(C(F)(F)F)cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNc2cc(C)nc3n2nc(c3C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N6/c1-9-7-13(17(18,19)20)24-14(22-9)5-6-21-15-8-10(2)23-16-11(3)12(4)25-26(15)16/h7-8,21H,5-6H2,1-4H3
• InChIKey: NIQMKSMNQIQSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-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): 3.0996716
• LogD (pH = 7.4): 3.1002722
• Log P: 3.1002798
• 摩尔折射率: 103.1251 cm^3
• 极化性: 33.128395 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.61
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5