[2-(4-fluorophenyl)pyrimidin-5-yl]methanamine

• ChemBase编号: 803603
• 分子式: C11H10FN3
• 平均质量: 203.2156032
• 单一同位素质量: 203.08587556
• SMILES: C(N)c1cnc(nc1)c1ccc(cc1)F
• Canonical SMILES: NCc1cnc(nc1)c1ccc(cc1)F
• InChI: InChI=1S/C11H10FN3/c12-10-3-1-9(2-4-10)11-14-6-8(5-13)7-15-11/h1-4,6-7H,5,13H2
• InChIKey: UIYRTLBMAXKZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-fluorophenyl)pyrimidin-5-yl]methanamine
• IUPAC传统名: [2-(4-fluorophenyl)pyrimidin-5-yl]methanamine
• 别名: 1-[2-(4-FLUOROPHENYL)PYRIMIDIN-5-YL]METHANAMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3099991
• LogD (pH = 7.4): 0.19188625
• Log P: 1.6771572
• 摩尔折射率: 66.8232 cm^3
• 极化性: 21.82381 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%