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

• ChemBase编号: 374316
• 分子式: C13H17F3N6
• 平均质量: 314.3094896
• 单一同位素质量: 314.14667923
• SMILES: n1c(n(nc1C)CCNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H17F3N6/c1-9-19-10(2)22(21-9)8-7-18-12-17-6-4-11(20-12)3-5-13(14,15)16/h4,6H,3,5,7-8H2,1-2H3,(H,17,18,20)
• InChIKey: GADUODUCZKVIMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7478825
• LogD (pH = 7.4): 1.7638255
• Log P: 1.7640324
• 摩尔折射率: 88.6964 cm^3
• 极化性: 27.195261 Å^3
• 极化表面积: 68.52 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: 0.99
• LOG S: -2.34
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6