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

• ChemBase编号: 776976
• 分子式: C11H12F3N5O
• 平均质量: 287.2410896
• 单一同位素质量: 287.09939469
• SMILES: n1c(C(F)(F)F)nccc1NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5O/c1-20-6-8-4-7(18-19-8)5-16-9-2-3-15-10(17-9)11(12,13)14/h2-4H,5-6H2,1H3,(H,18,19)(H,15,16,17)
• InChIKey: MVSFVJOFZXEODI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.779533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6820962
• LogD (pH = 7.4): 1.6821673
• Log P: 1.682186
• 摩尔折射率: 68.0866 cm^3
• 极化性: 23.624678 Å^3
• 极化表面积: 75.72 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: 2
• Log P: -0.54
• LOG S: -2.42
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6