2-amino-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-ol

• ChemBase编号: 825617
• 分子式: C11H8F3N3O
• 平均质量: 255.1959296
• 单一同位素质量: 255.06194655
• SMILES: n1c(nc(cc1O)c1cc(C(F)(F)F)ccc1)N
• Canonical SMILES: Oc1nc(N)nc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O/c12-11(13,14)7-3-1-2-6(4-7)8-5-9(18)17-10(15)16-8/h1-5H,(H3,15,16,17,18)
• InChIKey: HYLJVWDHSDZSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-ol
• 别名: 2-amino-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.232672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1012776
• LogD (pH = 7.4): 3.101404
• Log P: 3.1014118
• 摩尔折射率: 60.401 cm^3
• 极化性: 22.323275 Å^3
• 极化表面积: 72.03 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: 2
• Log P: 3.29
• LOG S: -3.88
• 极化表面积: 72.03 Å^2
• 可自由旋转的化学键: 1