N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 439600
• 分子式: C13H15F3N4O
• 平均质量: 300.2796096
• 单一同位素质量: 300.11979578
• SMILES: n1oc(c(c1C)CCCNc1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: Cc1onc(c1CCCNc1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C13H15F3N4O/c1-8-10(9(2)21-20-8)4-3-6-17-11-5-7-18-12(19-11)13(14,15)16/h5,7H,3-4,6H2,1-2H3,(H,17,18,19)
• InChIKey: DUXDSOYEYWJEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0431247
• LogD (pH = 7.4): 3.0432575
• Log P: 3.0432594
• 摩尔折射率: 74.016 cm^3
• 极化性: 25.505882 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.56
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6