6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-9H-purin-2-amine

• ChemBase编号: 827929
• 分子式: C15H16F3N9
• 平均质量: 379.3430496
• 单一同位素质量: 379.14807622
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCN(c2nc(C(F)(F)F)cc(n2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H16F3N9/c1-8-6-9(15(16,17)18)23-14(22-8)27-4-2-26(3-5-27)12-10-11(21-7-20-10)24-13(19)25-12/h6-7H,2-5H2,1H3,(H3,19,20,21,24,25)
• InChIKey: CMRMAGDMJOPBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-9H-purin-2-amine
• IUPAC传统名: 6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-9H-purin-2-amine
• 别名: 6-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 9.704514
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.1415818
• LogD (pH = 7.4): 2.142381
• Log P: 2.1444016
• 摩尔折射率: 94.326 cm^3
• 极化性: 33.079338 Å^3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.23
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 3