N-methyl-5-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 803652
• 分子式: C6H6F3N3
• 平均质量: 177.1271496
• 单一同位素质量: 177.05138187
• SMILES: c1(cnc(nc1)NC)C(F)(F)F
• Canonical SMILES: CNc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c1-10-5-11-2-4(3-12-5)6(7,8)9/h2-3H,1H3,(H,10,11,12)
• InChIKey: KODKDRILACIVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-METHYL-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE

理论计算性质

• Acid pKa: 16.442387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.07893
• LogD (pH = 7.4): 1.0791453
• Log P: 1.079148
• 摩尔折射率: 38.8358 cm^3
• 极化性: 12.917876 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%