N-[2-(azepan-1-yl)-2-phenylethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 413034
• 分子式: C19H23F3N4
• 平均质量: 364.4079296
• 单一同位素质量: 364.18748142
• SMILES: n1c(C(F)(F)F)nccc1NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: FC(c1nccc(n1)NCC(c1ccccc1)N1CCCCCC1)(F)F
• InChI: InChI=1S/C19H23F3N4/c20-19(21,22)18-23-11-10-17(25-18)24-14-16(15-8-4-3-5-9-15)26-12-6-1-2-7-13-26/h3-5,8-11,16H,1-2,6-7,12-14H2,(H,23,24,25)
• InChIKey: RUCAMUDEANPEFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.666805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4352436
• LogD (pH = 7.4): 3.0020223
• Log P: 4.8053904
• 摩尔折射率: 97.9091 cm^3
• 极化性: 35.78658 Å^3
• 极化表面积: 41.05 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: 3.18
• LOG S: -4.02
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6