N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 470140
• 分子式: C13H16F3N5
• 平均质量: 299.2948496
• 单一同位素质量: 299.1357802
• SMILES: C(c1nc(ncc1)NCCCn1c(ncc1)CC)(F)(F)F
• Canonical SMILES: CCc1nccn1CCCNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N5/c1-2-11-17-7-9-21(11)8-3-5-18-12-19-6-4-10(20-12)13(14,15)16/h4,6-7,9H,2-3,5,8H2,1H3,(H,18,19,20)
• InChIKey: MSSYJWDIRAJCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.397975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2602285
• LogD (pH = 7.4): 2.0574508
• Log P: 2.2554855
• 摩尔折射率: 74.3373 cm^3
• 极化性: 26.32139 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.1
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7