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

• ChemBase编号: 530551
• 分子式: C11H12F3N5
• 平均质量: 271.2416896
• 单一同位素质量: 271.10448007
• SMILES: n1c(C(F)(F)F)nccc1NCCCn1cncc1
• Canonical SMILES: FC(c1nccc(n1)NCCCn1cncc1)(F)F
• InChI: InChI=1S/C11H12F3N5/c12-11(13,14)10-17-4-2-9(18-10)16-3-1-6-19-7-5-15-8-19/h2,4-5,7-8H,1,3,6H2,(H,16,17,18)
• InChIKey: JVTUHHCEQJJNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.998014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0693656
• LogD (pH = 7.4): 1.6439433
• Log P: 1.72
• 摩尔折射率: 65.6701 cm^3
• 极化性: 22.783445 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.28
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6