6-(2-aminoethyl)-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 852561
• 分子式: C15H19F3N6
• 平均质量: 340.3467696
• 单一同位素质量: 340.1623293
• SMILES: C(c1nc(nc(c1)C)CCNc1nc(nc(c1)CCN)C)(F)(F)F
• Canonical SMILES: NCCc1cc(NCCc2nc(C)cc(n2)C(F)(F)F)nc(n1)C
• InChI: InChI=1S/C15H19F3N6/c1-9-7-12(15(16,17)18)24-13(21-9)4-6-20-14-8-11(3-5-19)22-10(2)23-14/h7-8H,3-6,19H2,1-2H3,(H,20,22,23)
• InChIKey: GUGQUKGLGZNINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2522205
• LogD (pH = 7.4): 0.005495657
• Log P: 2.147364
• 摩尔折射率: 86.1848 cm^3
• 极化性: 30.88797 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.72
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6