2-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 848502
• 分子式: C16H21F3N6
• 平均质量: 354.3733496
• 单一同位素质量: 354.17797936
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1[nH]ccn1)C
• InChI: InChI=1S/C16H21F3N6/c1-11(2)12-9-13(16(17,18)19)23-15(22-12)25-7-5-24(6-8-25)10-14-20-3-4-21-14/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,21)
• InChIKey: XGMIIOXGJPHMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-4-isopropyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(1H-imidazol-2-ylmethyl)-1-piperazinyl]-4-isopropyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 12.618451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2628903
• LogD (pH = 7.4): 2.970443
• Log P: 3.0014455
• 摩尔折射率: 89.436 cm^3
• 极化性: 32.657856 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 3.16
• LOG S: -3.48
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5