4-methyl-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 794044
• 分子式: C15H17F3N4S
• 平均质量: 342.3824896
• 单一同位素质量: 342.11260222
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C15H17F3N4S/c1-11-8-13(15(16,17)18)20-14(19-11)22-5-3-21(4-6-22)9-12-2-7-23-10-12/h2,7-8,10H,3-6,9H2,1H3
• InChIKey: KMFGJTRVOIVWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-[4-(3-thienylmethyl)-1-piperazinyl]-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9244385
• LogD (pH = 7.4): 3.3879027
• Log P: 3.583669
• 摩尔折射率: 85.0586 cm^3
• 极化性: 30.835497 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.77
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4