4-methyl-2-{2-[4-phenyl-5-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 346560
• 分子式: C20H21F3N4
• 平均质量: 374.4027496
• 单一同位素质量: 374.17183135
• SMILES: n1c(c(n(c1)CCc1nc(C(F)(F)F)cc(n1)C)C(C)C)c1ccccc1
• Canonical SMILES: Cc1nc(CCn2cnc(c2C(C)C)c2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4/c1-13(2)19-18(15-7-5-4-6-8-15)24-12-27(19)10-9-17-25-14(3)11-16(26-17)20(21,22)23/h4-8,11-13H,9-10H2,1-3H3
• InChIKey: LQNYYUCNSGNEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[4-phenyl-5-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[2-(5-isopropyl-4-phenylimidazol-1-yl)ethyl]-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-[2-(5-isopropyl-4-phenyl-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): 4.3860993
• LogD (pH = 7.4): 4.9984813
• Log P: 5.020391
• 摩尔折射率: 98.4992 cm^3
• 极化性: 37.5699 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.41
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5