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

• ChemBase编号: 774816
• 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(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1nccc(n1)C(F)(F)F)CCn1ccnc1C
• InChI: InChI=1S/C12H14F3N5/c1-9-16-5-6-20(9)8-7-19(2)11-17-4-3-10(18-11)12(13,14)15/h3-6H,7-8H2,1-2H3
• InChIKey: CCOJWFVXIPPSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-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): 1.1180388
• LogD (pH = 7.4): 1.8889022
• Log P: 2.1302557
• 摩尔折射率: 69.0798 cm^3
• 极化性: 24.515316 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: 2.0
• LOG S: -3.63
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5