N-ethyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

• ChemBase编号: 718056
• 分子式: C11H15F3N4O
• 平均质量: 276.2582096
• 单一同位素质量: 276.11979578
• SMILES: c1(nc(ccn1)NCC)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H15F3N4O/c1-2-15-9-3-4-16-10(17-9)18-5-6-19-8(7-18)11(12,13)14/h3-4,8H,2,5-7H2,1H3,(H,15,16,17)
• InChIKey: JRINYIGQSMZOAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86198217
• LogD (pH = 7.4): 1.9195404
• Log P: 2.0569718
• 摩尔折射率: 66.5476 cm^3
• 极化性: 23.139193 Å^3
• 极化表面积: 50.28 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.81
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4