4-(3,5-difluorophenyl)-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 638129
• 分子式: C14H14F2N4O
• 平均质量: 292.2839664
• 单一同位素质量: 292.11356753
• SMILES: n1c(cc(nc1N)c1cc(cc(c1)F)F)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)c1cc(F)cc(c1)F)N1CCOCC1
• InChI: InChI=1S/C14H14F2N4O/c15-10-5-9(6-11(16)7-10)12-8-13(19-14(17)18-12)20-1-3-21-4-2-20/h5-8H,1-4H2,(H2,17,18,19)
• InChIKey: XNEOXMUJOBPWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-difluorophenyl)-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-difluorophenyl)-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-(3,5-difluorophenyl)-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.713037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6451532
• LogD (pH = 7.4): 2.641885
• Log P: 2.702076
• 摩尔折射率: 76.3823 cm^3
• 极化性: 28.462511 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: 1.72
• LOG S: -2.8
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2