N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 385398
• 分子式: C15H20F3N5
• 平均质量: 327.3480096
• 单一同位素质量: 327.16708033
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(c1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: CN(c1ccnc(n1)C(F)(F)F)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C15H20F3N5/c1-9(2)23-11(4)12(10(3)21-23)8-22(5)13-6-7-19-14(20-13)15(16,17)18/h6-7,9H,8H2,1-5H3
• InChIKey: LMTQQARCLWIPSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6324518
• LogD (pH = 7.4): 3.6342869
• Log P: 3.6343102
• 摩尔折射率: 95.5236 cm^3
• 极化性: 29.860785 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.24
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5