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

• ChemBase编号: 761316
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: n1c(N2CC(c3ccc(cc3)F)OCC2)cc(nc1N)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H17FN4O/c1-10-8-14(19-15(17)18-10)20-6-7-21-13(9-20)11-2-4-12(16)5-3-11/h2-5,8,13H,6-7,9H2,1H3,(H2,17,18,19)
• InChIKey: JXZURZFNIUFYQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.015064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60896784
• LogD (pH = 7.4): 1.7695746
• Log P: 2.4419088
• 摩尔折射率: 80.276 cm^3
• 极化性: 29.184414 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.2
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2