N-[2-methyl-1-(pyridin-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 326236
• 分子式: C14H15F3N4
• 平均质量: 296.2909096
• 单一同位素质量: 296.12488116
• SMILES: c1(nc(C(F)(F)F)ccn1)NC(c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1ccccn1)Nc1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N4/c1-9(2)12(10-5-3-4-7-18-10)21-13-19-8-6-11(20-13)14(15,16)17/h3-9,12H,1-2H3,(H,19,20,21)
• InChIKey: HCDRCVYSKBXSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(pyridin-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-methyl-1-(pyridin-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-(2-methyl-1-pyridin-2-ylpropyl)-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.192199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5081358
• LogD (pH = 7.4): 3.5095122
• Log P: 3.5095305
• 摩尔折射率: 73.8868 cm^3
• 极化性: 26.83483 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.57
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5