N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 599266
• 分子式: C16H17F3N6O
• 平均质量: 366.3409896
• 单一同位素质量: 366.14159385
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1nc2n(c1)cccn2)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C16H17F3N6O/c1-10(8-25-13(16(17,18)19)6-11(2)23-25)7-21-14(26)12-9-24-5-3-4-20-15(24)22-12/h3-6,9-10H,7-8H2,1-2H3,(H,21,26)
• InChIKey: XRHRZXHPBCWXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.450199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9651808
• LogD (pH = 7.4): 0.96554095
• Log P: 0.9655456
• 摩尔折射率: 101.1096 cm^3
• 极化性: 32.031845 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6