N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 279700
• 分子式: C13H18F3N3
• 平均质量: 273.2973296
• 单一同位素质量: 273.14528225
• SMILES: C(c1cnc(NCC2N(CCC2)CC)cc1)(F)(F)F
• Canonical SMILES: CCN1CCCC1CNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3/c1-2-19-7-3-4-11(19)9-18-12-6-5-10(8-17-12)13(14,15)16/h5-6,8,11H,2-4,7,9H2,1H3,(H,17,18)
• InChIKey: RJDOUSYOOIZENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine

登记号

• MDL号: MFCD08444791
• PubChem SID: 164335610
• PubChem CID: 16228228

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6964087
• LogD (pH = 7.4): 0.8972902
• Log P: 2.5416746
• 摩尔折射率: 70.361 cm^3
• 极化性: 25.318731 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.618

产品相关信息

• 纯度: 95%