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

• ChemBase编号: 396786
• 分子式: C16H14F3N5
• 平均质量: 333.3110696
• 单一同位素质量: 333.12013013
• SMILES: c1(n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C)c1ccncc1
• Canonical SMILES: Cc1nc(CCn2ccnc2c2ccncc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5/c1-11-10-13(16(17,18)19)23-14(22-11)4-8-24-9-7-21-15(24)12-2-5-20-6-3-12/h2-3,5-7,9-10H,4,8H2,1H3
• InChIKey: TZJLZPBPNSVFGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1934755
• LogD (pH = 7.4): 2.7740452
• Log P: 2.7931278
• 摩尔折射率: 92.5344 cm^3
• 极化性: 30.66937 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.09
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5