{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl}methanol

• ChemBase编号: 486034
• 分子式: C12H12FN3O
• 平均质量: 233.2415832
• 单一同位素质量: 233.09644024
• SMILES: n1c(ncc(c1NC)F)c1ccc(cc1)CO
• Canonical SMILES: CNc1nc(ncc1F)c1ccc(cc1)CO
• InChI: InChI=1S/C12H12FN3O/c1-14-12-10(13)6-15-11(16-12)9-4-2-8(7-17)3-5-9/h2-6,17H,7H2,1H3,(H,14,15,16)
• InChIKey: QXDKDJNTNAFXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl}methanol
• IUPAC传统名: {4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl}methanol
• 别名: {4-[5-fluoro-4-(methylamino)-2-pyrimidinyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.899074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9565852
• LogD (pH = 7.4): 1.967054
• Log P: 1.9671892
• 摩尔折射率: 75.673 cm^3
• 极化性: 23.911673 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.4
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3