4,5-dimethyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 443620
• 分子式: C15H18F3N5
• 平均质量: 325.3321296
• 单一同位素质量: 325.15143026
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCCC(C1)c1ccn[nH]1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N5/c1-9-10(2)20-14(15(16,17)18)21-13(9)23-7-3-4-11(8-23)12-5-6-19-22-12/h5-6,11H,3-4,7-8H2,1-2H3,(H,19,22)
• InChIKey: WTDKCQZDGCDZSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 4,5-dimethyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.356866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5637283
• LogD (pH = 7.4): 3.5642452
• Log P: 3.564252
• 摩尔折射率: 83.0604 cm^3
• 极化性: 29.171188 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.98
• LOG S: -3.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2