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

• ChemBase编号: 704615
• 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(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H18F3N5/c1-11-9-13(3-4-20-11)23-5-7-24(8-6-23)15-21-12(2)10-14(22-15)16(17,18)19/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: IYKAMFJJLIATQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-[4-(2-methyl-4-pyridinyl)-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): 1.4332361
• LogD (pH = 7.4): 1.6326796
• Log P: 2.8835719
• 摩尔折射率: 86.2733 cm^3
• 极化性: 30.793015 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.38
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3