N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 412472
• 分子式: C12H14F3N5
• 平均质量: 285.2682696
• 单一同位素质量: 285.12013013
• SMILES: c1(nc(C(F)(F)F)ccn1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C12H14F3N5/c1-19(6-4-9-7-17-20(2)8-9)11-16-5-3-10(18-11)12(13,14)15/h3,5,7-8H,4,6H2,1-2H3
• InChIKey: GMFIGJAAKBKOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5405962
• LogD (pH = 7.4): 2.5412502
• Log P: 2.5412586
• 摩尔折射率: 80.9696 cm^3
• 极化性: 24.50899 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.18
• LOG S: -3.63
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5