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

• ChemBase编号: 745791
• 分子式: C14H17F3N4O
• 平均质量: 314.3061896
• 单一同位素质量: 314.13544584
• SMILES: n1oc(c(c1C)CCNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1onc(c1CCNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H17F3N4O/c1-9-12(10(2)22-21-9)5-8-19-13-18-7-4-11(20-13)3-6-14(15,16)17/h4,7H,3,5-6,8H2,1-2H3,(H,18,19,20)
• InChIKey: NUMNHBSPSIQMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3607018
• LogD (pH = 7.4): 2.3763437
• Log P: 2.376547
• 摩尔折射率: 78.0156 cm^3
• 极化性: 27.247917 Å^3
• 极化表面积: 63.84 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: 2.22
• LOG S: -3.39
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6