2-{4-[2-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl}ethan-1-amine

• ChemBase编号: 605185
• 分子式: C11H15F3N4O
• 平均质量: 276.2582096
• 单一同位素质量: 276.11979578
• SMILES: n1c(C(F)(F)F)nccc1N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C11H15F3N4O/c12-11(13,14)10-16-4-2-9(17-10)18-5-6-19-8(7-18)1-3-15/h2,4,8H,1,3,5-7,15H2
• InChIKey: ZJSBGGIXWYWBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[2-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl}ethanamine
• 别名: (2-{4-[2-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7060364
• LogD (pH = 7.4): -1.1149446
• Log P: 1.4903963
• 摩尔折射率: 64.6589 cm^3
• 极化性: 23.474928 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -0.32
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4