[1-(1H-imidazol-1-yl)propan-2-yl]({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine

• ChemBase编号: 853913
• 分子式: C14H18F3N5
• 平均质量: 313.3214296
• 单一同位素质量: 313.15143026
• SMILES: C(c1nc(nc(c1)C)CCNC(Cn1cncc1)C)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(Cn2ccnc2)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N5/c1-10-7-12(14(15,16)17)21-13(20-10)3-4-19-11(2)8-22-6-5-18-9-22/h5-7,9,11,19H,3-4,8H2,1-2H3
• InChIKey: GJLITIDAHLDKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-imidazol-1-yl)propan-2-yl]({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• IUPAC传统名: [1-(imidazol-1-yl)propan-2-yl]({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• 别名: 1-(1H-imidazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.905432
• LogD (pH = 7.4): -0.29668894
• Log P: 1.9490951
• 摩尔折射率: 76.7329 cm^3
• 极化性: 28.414433 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.56
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6