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

• ChemBase编号: 496102
• 分子式: C14H16F3N7
• 平均质量: 339.3189496
• 单一同位素质量: 339.14192821
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(c2nc(ccn2)N)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)c1nccc(n1)N
• InChI: InChI=1S/C14H16F3N7/c1-9-8-10(14(15,16)17)21-13(20-9)24-6-4-23(5-7-24)12-19-3-2-11(18)22-12/h2-3,8H,4-7H2,1H3,(H2,18,19,22)
• InChIKey: ALOKZIWUDHYYFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.233605
• LogD (pH = 7.4): 2.3109899
• Log P: 2.4906814
• 摩尔折射率: 85.4629 cm^3
• 极化性: 29.414124 Å^3
• 极化表面积: 84.06 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.42
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3