N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 861464
• 分子式: C12H15F3N6
• 平均质量: 300.2829096
• 单一同位素质量: 300.13102917
• SMILES: c1(n(cnn1)CCC)CN(c1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: CCCn1cnnc1CN(c1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C12H15F3N6/c1-3-6-21-8-17-19-10(21)7-20(2)9-4-5-16-11(18-9)12(13,14)15/h4-5,8H,3,6-7H2,1-2H3
• InChIKey: MNDGXZNLCNFYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1513896
• LogD (pH = 7.4): 2.1515462
• Log P: 2.1515481
• 摩尔折射率: 74.3789 cm^3
• 极化性: 25.600088 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 0.76
• LOG S: -2.47
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6