4-(3-fluoropyridin-4-yl)-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 581652
• 分子式: C13H14FN5O
• 平均质量: 275.2815632
• 单一同位素质量: 275.11823831
• SMILES: n1c(cc(nc1N)c1c(F)cncc1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)c1ccncc1F)N1CCOCC1
• InChI: InChI=1S/C13H14FN5O/c14-10-8-16-2-1-9(10)11-7-12(18-13(15)17-11)19-3-5-20-6-4-19/h1-2,7-8H,3-6H2,(H2,15,17,18)
• InChIKey: WEUWQHMCSNSXHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.6334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9054361
• LogD (pH = 7.4): 1.332157
• Log P: 1.3417016
• 摩尔折射率: 74.009 cm^3
• 极化性: 27.879503 Å^3
• 极化表面积: 77.16 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.84
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 2