4-methyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 842339
• 分子式: C16H18F3N5
• 平均质量: 337.3428296
• 单一同位素质量: 337.15143026
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C16H18F3N5/c1-12-10-14(16(17,18)19)22-15(21-12)24-8-6-23(7-9-24)11-13-2-4-20-5-3-13/h2-5,10H,6-9,11H2,1H3
• InChIKey: YNSNJHRWAIWNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-[4-(4-pyridinylmethyl)-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): 1.122523
• LogD (pH = 7.4): 2.45374
• Log P: 2.5855546
• 摩尔折射率: 85.7959 cm^3
• 极化性: 31.221544 Å^3
• 极化表面积: 45.15 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: 2.44
• LOG S: -1.44
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4