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

• ChemBase编号: 641826
• 分子式: C15H19F3N6
• 平均质量: 340.3467696
• 单一同位素质量: 340.1623293
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C15H19F3N6/c1-11-9-12(15(16,17)18)21-14(20-11)24-7-5-23(6-8-24)10-13-19-3-4-22(13)2/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: MKLAFTKHANUYOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2544591
• LogD (pH = 7.4): 1.9546697
• Log P: 1.9815995
• 摩尔折射率: 85.1313 cm^3
• 极化性: 30.769098 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.83
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4