N-[2-(5-methylfuran-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 504605
• 分子式: C12H12F3N3O
• 平均质量: 271.2383896
• 单一同位素质量: 271.09324668
• SMILES: n1c(C(F)(F)F)nccc1NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3O/c1-8-2-3-9(19-8)4-6-16-10-5-7-17-11(18-10)12(13,14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17,18)
• InChIKey: UWMNWWMJXIARFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.664705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8133798
• LogD (pH = 7.4): 2.8134363
• Log P: 2.813437
• 摩尔折射率: 65.8828 cm^3
• 极化性: 22.762817 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.44
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5