4-methoxy-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

• ChemBase编号: 431647
• 分子式: C12H10F3N3O
• 平均质量: 269.2225096
• 单一同位素质量: 269.07759662
• SMILES: n1c(nc(cc1OC)c1c(C(F)(F)F)cccc1)N
• Canonical SMILES: COc1nc(N)nc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O/c1-19-10-6-9(17-11(16)18-10)7-4-2-3-5-8(7)12(13,14)15/h2-6H,1H3,(H2,16,17,18)
• InChIKey: OXXHBTWPQKYETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
• 别名: 4-methoxy-6-[2-(trifluoromethyl)phenyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.048101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2336044
• LogD (pH = 7.4): 3.2471306
• Log P: 3.2473059
• 摩尔折射率: 64.8833 cm^3
• 极化性: 24.20758 Å^3
• 极化表面积: 61.03 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: 1
• Log P: 3.62
• LOG S: -4.25
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2