N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 739650
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: n1c(C(F)(F)F)nccc1NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-22-11-5-3-4-10(13(11)23-2)6-8-19-12-7-9-20-14(21-12)15(16,17)18/h3-5,7,9H,6,8H2,1-2H3,(H,19,20,21)
• InChIKey: JKCSUIWFCSVYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.798111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4103346
• LogD (pH = 7.4): 3.410391
• Log P: 3.4103918
• 摩尔折射率: 81.1582 cm^3
• 极化性: 29.086624 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.62
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 7