N-ethyl-6-[2-(4-fluorophenyl)morpholin-4-yl]-N-methylpyrimidin-4-amine

• ChemBase编号: 456062
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(N2CC(c3ccc(cc3)F)OCC2)cc(ncn1)N(CC)C
• Canonical SMILES: CCN(c1ncnc(c1)N1CCOC(C1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN4O/c1-3-21(2)16-10-17(20-12-19-16)22-8-9-23-15(11-22)13-4-6-14(18)7-5-13/h4-7,10,12,15H,3,8-9,11H2,1-2H3
• InChIKey: MAQLYBMGHFCMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[2-(4-fluorophenyl)morpholin-4-yl]-N-methylpyrimidin-4-amine
• IUPAC传统名: N-ethyl-6-[2-(4-fluorophenyl)morpholin-4-yl]-N-methylpyrimidin-4-amine
• 别名: N-ethyl-6-[2-(4-fluorophenyl)morpholin-4-yl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2077644
• LogD (pH = 7.4): 3.4033136
• Log P: 3.5199878
• 摩尔折射率: 90.5288 cm^3
• 极化性: 32.923615 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.19
• LOG S: -4.23
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4