4-methyl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine

• ChemBase编号: 572742
• 分子式: C12H10F3N3O
• 平均质量: 269.2225096
• 单一同位素质量: 269.07759662
• SMILES: n1c(nc(cc1c1cc(OC(F)(F)F)ccc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C12H10F3N3O/c1-7-5-10(18-11(16)17-7)8-3-2-4-9(6-8)19-12(13,14)15/h2-6H,1H3,(H2,16,17,18)
• InChIKey: GKNCUGZWAIOSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
• 别名: 4-methyl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.717512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4206018
• LogD (pH = 7.4): 3.494128
• Log P: 3.495153
• 摩尔折射率: 59.7947 cm^3
• 极化性: 24.146618 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: 3.43
• LOG S: -4.09
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2