N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-4-amine

• ChemBase编号: 836159
• 分子式: C13H12F3N3
• 平均质量: 267.2496896
• 单一同位素质量: 267.09833206
• SMILES: C(c1c(CCNc2ncncc2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CCNc1ccncn1)(F)F
• InChI: InChI=1S/C13H12F3N3/c14-13(15,16)11-4-2-1-3-10(11)5-8-18-12-6-7-17-9-19-12/h1-4,6-7,9H,5,8H2,(H,17,18,19)
• InChIKey: ILBXKQUPSHEIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-4-amine
• IUPAC传统名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-4-amine
• 别名: N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7723432
• LogD (pH = 7.4): 3.0039356
• Log P: 3.007954
• 摩尔折射率: 68.5709 cm^3
• 极化性: 23.953928 Å^3
• 极化表面积: 37.81 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: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.48
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5