2-(4-{5-fluoro-4-[(2-hydroxyethyl)amino]pyrimidin-2-yl}phenyl)acetonitrile

• ChemBase编号: 510574
• 分子式: C14H13FN4O
• 平均质量: 272.2776232
• 单一同位素质量: 272.10733928
• SMILES: n1c(ncc(c1NCCO)F)c1ccc(cc1)CC#N
• Canonical SMILES: OCCNc1nc(ncc1F)c1ccc(cc1)CC#N
• InChI: InChI=1S/C14H13FN4O/c15-12-9-18-13(19-14(12)17-7-8-20)11-3-1-10(2-4-11)5-6-16/h1-4,9,20H,5,7-8H2,(H,17,18,19)
• InChIKey: WIVIDJVWPKMYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-fluoro-4-[(2-hydroxyethyl)amino]pyrimidin-2-yl}phenyl)acetonitrile
• IUPAC传统名: 2-(4-{5-fluoro-4-[(2-hydroxyethyl)amino]pyrimidin-2-yl}phenyl)acetonitrile
• 别名: (4-{5-fluoro-4-[(2-hydroxyethyl)amino]pyrimidin-2-yl}phenyl)acetonitrile

理论计算性质

JChem

• Acid pKa: 13.777992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6568218
• LogD (pH = 7.4): 1.666278
• Log P: 1.6664001
• 摩尔折射率: 85.4363 cm^3
• 极化性: 27.453487 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.69
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 5