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

• ChemBase编号: 697601
• 分子式: C14H17F3N4
• 平均质量: 298.3067896
• 单一同位素质量: 298.14053122
• SMILES: c1(n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C)C(C)C
• Canonical SMILES: Cc1nc(CCn2ccnc2C(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N4/c1-9(2)13-18-5-7-21(13)6-4-12-19-10(3)8-11(20-12)14(15,16)17/h5,7-9H,4,6H2,1-3H3
• InChIKey: UQDJORSYNMGSGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3188937
• LogD (pH = 7.4): 3.2080421
• Log P: 3.3691866
• 摩尔折射率: 73.2318 cm^3
• 极化性: 26.8171 Å^3
• 极化表面积: 43.6 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: 2.22
• LOG S: -3.27
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5